4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C14H24N6O8 — CID 18482896

IUPAC4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H24N6O8/c15-6(1-2-9(16)22)12(25)20-8(5-21)13(26)18-4-11(24)19-7(14(27)28)3-10(17)23/h6-8,21H,1-5,15H2,(H2,16,22)(H2,17,23)(H,18,26)(H,19,24)(H,20,25)(H,27,28)
InChIKeyKUQYRELIARDFBW-UHFFFAOYSA-N
MW404.38 g/mol
LogP-5.38
Rot. Bonds13

About 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 18482896) has the molecular formula C14H24N6O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID18482896
Molecular FormulaC14H24N6O8
Molecular Weight404.38 g/mol
Exact Mass404.17
IUPAC Name4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H24N6O8/c15-6(1-2-9(16)22)12(25)20-8(5-21)13(26)18-4-11(24)19-7(14(27)28)3-10(17)23/h6-8,21H,1-5,15H2,(H2,16,22)(H2,17,23)(H,18,26)(H,19,24)(H,20,25)(H,27,28)
InChIKeyKUQYRELIARDFBW-UHFFFAOYSA-N
XLogP-5.38
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.38
LogP ≤ 5-5.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]butanedioic acid
CID 18482897
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 22658207
4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18481297
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18264189
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863
(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 14767397
(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 10284364
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]butanedioic acid
CID 22654616
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18478509
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 145455375
5-amino-2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18482800
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18220554

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 18482896) is 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is KUQYRELIARDFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O8/c15-6(1-2-9(16)22)12(25)20-8(5-21)13(26)18-4-11(24)19-7(14(27)28)3-10(17)23/h6-8,21H,1-5,15H2,(H2,16,22)(H2,17,23)(H,18,26)(H,19,24)(H,20,25)(H,27,28).
What are the key properties of 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 404.38 g/mol, XLogP of -5.38, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18482896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).