(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C13H21N5O8 — CID 145455000

IUPAC(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H21N5O8/c14-5(1-2-8(15)19)11(23)17-6(4-10(21)22)12(24)18-7(13(25)26)3-9(16)20/h5-7H,1-4,14H2,(H2,15,19)(H2,16,20)(H,17,23)(H,18,24)(H,21,22)(H,25,26)/t5-,6-,7-/m0/s1
InChIKeyQYTKAVBFRUGYAU-ACZMJKKPSA-N
MW375.34 g/mol
LogP-4.02
Rot. Bonds12

About (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 145455000) has the molecular formula C13H21N5O8 and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID145455000
Molecular FormulaC13H21N5O8
Molecular Weight375.34 g/mol
Exact Mass375.14
IUPAC Name(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H21N5O8/c14-5(1-2-8(15)19)11(23)17-6(4-10(21)22)12(24)18-7(13(25)26)3-9(16)20/h5-7H,1-4,14H2,(H2,15,19)(H2,16,20)(H,17,23)(H,18,24)(H,21,22)(H,25,26)/t5-,6-,7-/m0/s1
InChIKeyQYTKAVBFRUGYAU-ACZMJKKPSA-N
XLogP-4.02
TPSA245.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(4S)-4-amino-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455354
(2S)-4-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 14767397
3-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22701443
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
5-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18220565
4-amino-2-[[6-amino-2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 18478187
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanedioic acid
CID 10053844
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18220554
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18263297
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18483197

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 145455000) is (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is QYTKAVBFRUGYAU-ACZMJKKPSA-N. The full InChI is InChI=1S/C13H21N5O8/c14-5(1-2-8(15)19)11(23)17-6(4-10(21)22)12(24)18-7(13(25)26)3-9(16)20/h5-7H,1-4,14H2,(H2,15,19)(H2,16,20)(H,17,23)(H,18,24)(H,21,22)(H,25,26)/t5-,6-,7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 375.34 g/mol, XLogP of -4.02, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145455000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).