2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid

C14H23N5O9 — CID 18482897

IUPAC2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O9/c15-6(1-2-9(16)21)12(25)19-8(5-20)13(26)17-4-10(22)18-7(14(27)28)3-11(23)24/h6-8,20H,1-5,15H2,(H2,16,21)(H,17,26)(H,18,22)(H,19,25)(H,23,24)(H,27,28)
InChIKeyQYXXQVDLEHBVLZ-UHFFFAOYSA-N
MW405.36 g/mol
LogP-4.78
Rot. Bonds13

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18482897) has the molecular formula C14H23N5O9 and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18482897
Molecular FormulaC14H23N5O9
Molecular Weight405.36 g/mol
Exact Mass405.15
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O9/c15-6(1-2-9(16)21)12(25)19-8(5-20)13(26)17-4-10(22)18-7(14(27)28)3-11(23)24/h6-8,20H,1-5,15H2,(H2,16,21)(H,17,26)(H,18,22)(H,19,25)(H,23,24)(H,27,28)
InChIKeyQYXXQVDLEHBVLZ-UHFFFAOYSA-N
XLogP-4.78
TPSA251.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-4.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18482896
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22658207
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]butanedioic acid
CID 22654616
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279385
5-amino-2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18303647
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18479065
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18478509
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18481297
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18479868

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid (CID 18482897) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is QYXXQVDLEHBVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O9/c15-6(1-2-9(16)21)12(25)19-8(5-20)13(26)17-4-10(22)18-7(14(27)28)3-11(23)24/h6-8,20H,1-5,15H2,(H2,16,21)(H,17,26)(H,18,22)(H,19,25)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 405.36 g/mol, XLogP of -4.78, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18482897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).