2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

C20H29N5O9 — CID 18483129

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H29N5O9/c21-12(5-6-16(22)29)17(30)24-14(8-26)19(32)23-13(7-10-1-3-11(28)4-2-10)18(31)25-15(9-27)20(33)34/h1-4,12-15,26-28H,5-9,21H2,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,33,34)
InChIKeySMAHKVOBBVBJTM-UHFFFAOYSA-N
MW483.48 g/mol
LogP-3.95
Rot. Bonds14

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18483129) has the molecular formula C20H29N5O9 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18483129
Molecular FormulaC20H29N5O9
Molecular Weight483.48 g/mol
Exact Mass483.20
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C20H29N5O9/c21-12(5-6-16(22)29)17(30)24-14(8-26)19(32)23-13(7-10-1-3-11(28)4-2-10)18(31)25-15(9-27)20(33)34/h1-4,12-15,26-28H,5-9,21H2,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,33,34)
InChIKeySMAHKVOBBVBJTM-UHFFFAOYSA-N
XLogP-3.95
TPSA254.40 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 5-3.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220814
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18482892
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18483119
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484332
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479080
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18481530
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484092
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659392
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18252855
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18484289
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 145457913
(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 145455260

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid (CID 18483129) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is SMAHKVOBBVBJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O9/c21-12(5-6-16(22)29)17(30)24-14(8-26)19(32)23-13(7-10-1-3-11(28)4-2-10)18(31)25-15(9-27)20(33)34/h1-4,12-15,26-28H,5-9,21H2,(H2,22,29)(H,23,32)(H,24,30)(H,25,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 483.48 g/mol, XLogP of -3.95, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18483129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).