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

C37H45N5O8 — CID 54413902

IUPAC3-[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
SMILESCc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C)c1C(C)O)C(C(=O)[C@@H](N)CO)=c1[nH]c(c(C)c1C(C)O)=C2
InChIInChI=1S/C37H45N5O8/c1-15-21(7-9-30(46)47)27-13-28-22(8-10-31(48)49)16(2)25(40-28)12-29-32(19(5)44)18(4)35(42-29)34(37(50)23(38)14-43)36-33(20(6)45)17(3)26(41-36)11-24(15)39-27/h11-13,19-20,23,39-45H,7-10,14,38H2,1-6H3,(H,46,47)(H,48,49)/t19?,20?,23-/m0/s1
InChIKeySSJPBQZIXGOINL-XPJNUEMQSA-N
MW687.79 g/mol
LogP0.26
Rot. Bonds11

About 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

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 (PubChem CID 54413902) has the molecular formula C37H45N5O8 and a molecular weight of 687.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54413902
Molecular FormulaC37H45N5O8
Molecular Weight687.79 g/mol
Exact Mass687.33
IUPAC Name3-[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
SMILESCc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C)c1C(C)O)C(C(=O)[C@@H](N)CO)=c1[nH]c(c(C)c1C(C)O)=C2
InChIInChI=1S/C37H45N5O8/c1-15-21(7-9-30(46)47)27-13-28-22(8-10-31(48)49)16(2)25(40-28)12-29-32(19(5)44)18(4)35(42-29)34(37(50)23(38)14-43)36-33(20(6)45)17(3)26(41-36)11-24(15)39-27/h11-13,19-20,23,39-45H,7-10,14,38H2,1-6H3,(H,46,47)(H,48,49)/t19?,20?,23-/m0/s1
InChIKeySSJPBQZIXGOINL-XPJNUEMQSA-N
XLogP0.26
TPSA241.54 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 50.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(4S)-4-amino-5-[13,17-bis(2-carboxyethyl)-2,7-bis(ethenyl)-3,8,12,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-5-yl]-5-oxopentanoic acid
CID 54506271
3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 124525670
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-[[(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
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-9,21,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 98042569
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-22-(2-hydroxyethyl)-3,7,12,17-tetramethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54171118
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438
3-[10-(3-aminopropanoyl)-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54180451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C)c1C(C)O)C(C(=O)[C@@H](N)CO)=c1[nH]c(c(C)c1C(C)O)=C2.
What is the InChIKey of 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?
The InChIKey is SSJPBQZIXGOINL-XPJNUEMQSA-N. The full InChI is InChI=1S/C37H45N5O8/c1-15-21(7-9-30(46)47)27-13-28-22(8-10-31(48)49)16(2)25(40-28)12-29-32(19(5)44)18(4)35(42-29)34(37(50)23(38)14-43)36-33(20(6)45)17(3)26(41-36)11-24(15)39-27/h11-13,19-20,23,39-45H,7-10,14,38H2,1-6H3,(H,46,47)(H,48,49)/t19?,20?,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 687.79 g/mol, XLogP of 0.26, 11 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54413902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).