5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C21H29N5O9 — CID 18252755

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c22-12(9-17(29)30)18(31)26-15(10-27)20(33)25-14(8-11-4-2-1-3-5-11)19(32)24-13(21(34)35)6-7-16(23)28/h1-5,12-15,27H,6-10,22H2,(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)(H,34,35)
InChIKeySLQHBEVKJLBXHF-UHFFFAOYSA-N
MW495.49 g/mol
LogP-3.17
Rot. Bonds15

About 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18252755) has the molecular formula C21H29N5O9 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID18252755
Molecular FormulaC21H29N5O9
Molecular Weight495.49 g/mol
Exact Mass495.20
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C21H29N5O9/c22-12(9-17(29)30)18(31)26-15(10-27)20(33)25-14(8-11-4-2-1-3-5-11)19(32)24-13(21(34)35)6-7-16(23)28/h1-5,12-15,27H,6-10,22H2,(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)(H,34,35)
InChIKeySLQHBEVKJLBXHF-UHFFFAOYSA-N
XLogP-3.17
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 5-3.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18252855
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18742437
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18482090
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252802
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657566
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252627
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424
2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18219099
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18220761
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 145457198

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 18252755) is 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is SLQHBEVKJLBXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O9/c22-12(9-17(29)30)18(31)26-15(10-27)20(33)25-14(8-11-4-2-1-3-5-11)19(32)24-13(21(34)35)6-7-16(23)28/h1-5,12-15,27H,6-10,22H2,(H2,23,28)(H,24,32)(H,25,33)(H,26,31)(H,29,30)(H,34,35).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 495.49 g/mol, XLogP of -3.17, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18252755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).