3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

C36H42N6O8 — CID 54330870

IUPAC3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](CO)NC(=O)[C@@H](N)CO
InChIInChI=1S/C36H42N6O8/c1-16-10-29-33(35(49)30(15-44)42-36(50)23(37)14-43)34-17(2)9-20(38-34)11-25-18(3)21(5-7-31(45)46)27(40-25)13-28-22(6-8-32(47)48)19(4)26(41-28)12-24(16)39-29/h9-13,23,30,38-41,43-44H,5-8,14-15,37H2,1-4H3,(H,42,50)(H,45,46)(H,47,48)/t23-,30-/m0/s1
InChIKeySKTMEEYXBRJOPL-JHOBJCJYSA-N
MW686.77 g/mol
LogP-1.37
Rot. Bonds12

About 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid

3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 54330870) has the molecular formula C36H42N6O8 and a molecular weight of 686.77 g/mol. Its IUPAC name is 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID54330870
Molecular FormulaC36H42N6O8
Molecular Weight686.77 g/mol
Exact Mass686.31
IUPAC Name3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](CO)NC(=O)[C@@H](N)CO
InChIInChI=1S/C36H42N6O8/c1-16-10-29-33(35(49)30(15-44)42-36(50)23(37)14-43)34-17(2)9-20(38-34)11-25-18(3)21(5-7-31(45)46)27(40-25)13-28-22(6-8-32(47)48)19(4)26(41-28)12-24(16)39-29/h9-13,23,30,38-41,43-44H,5-8,14-15,37H2,1-4H3,(H,42,50)(H,45,46)(H,47,48)/t23-,30-/m0/s1
InChIKeySKTMEEYXBRJOPL-JHOBJCJYSA-N
XLogP-1.37
TPSA250.41 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 5-1.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Analyze 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[10-(3-aminopropanoyl)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54180451
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54158134
3-[10-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54473113
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54413902
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 57221166
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid
CID 164890054
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
2-amino-3-hydroxy-N-(1-hydroxy-3-oxobutan-2-yl)propanamide
CID 138527125
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18743143
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 145457694
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18224076

Frequently Asked Questions

What is the IUPAC name of 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid (CID 54330870) is 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is Cc1cc2[nH]c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1cc(C)c([nH]1)=C2C(=O)[C@H](CO)NC(=O)[C@@H](N)CO.
What is the InChIKey of 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is SKTMEEYXBRJOPL-JHOBJCJYSA-N. The full InChI is InChI=1S/C36H42N6O8/c1-16-10-29-33(35(49)30(15-44)42-36(50)23(37)14-43)34-17(2)9-20(38-34)11-25-18(3)21(5-7-31(45)46)27(40-25)13-28-22(6-8-32(47)48)19(4)26(41-28)12-24(16)39-29/h9-13,23,30,38-41,43-44H,5-8,14-15,37H2,1-4H3,(H,42,50)(H,45,46)(H,47,48)/t23-,30-/m0/s1.
What are the key properties of 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid?
3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 686.77 g/mol, XLogP of -1.37, 12 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 54330870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).