(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C11H18N4O7 — CID 145455375

IUPAC(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O7/c12-5(1-2-9(18)19)10(20)14-4-8(17)15-6(11(21)22)3-7(13)16/h5-6H,1-4,12H2,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1
InChIKeyUHVIQGKBMXEVGN-WDSKDSINSA-N
MW318.29 g/mol
LogP-3.26
Rot. Bonds10

About (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 145455375) has the molecular formula C11H18N4O7 and a molecular weight of 318.29 g/mol. Its IUPAC name is (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID145455375
Molecular FormulaC11H18N4O7
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O7/c12-5(1-2-9(18)19)10(20)14-4-8(17)15-6(11(21)22)3-7(13)16/h5-6H,1-4,12H2,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1
InChIKeyUHVIQGKBMXEVGN-WDSKDSINSA-N
XLogP-3.26
TPSA201.91 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 25167013
4-amino-5-[[2-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265276
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
4-amino-5-[[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265412
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
4-amino-5-[[1-[[2-[(3-amino-1-carboxy-3-oxopropyl)amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697923
(2S)-5-amino-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145455067
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18482896
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18479761
2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 21259855
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 145455375) is (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is UHVIQGKBMXEVGN-WDSKDSINSA-N. The full InChI is InChI=1S/C11H18N4O7/c12-5(1-2-9(18)19)10(20)14-4-8(17)15-6(11(21)22)3-7(13)16/h5-6H,1-4,12H2,(H2,13,16)(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t5-,6-/m0/s1.
What are the key properties of (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 318.29 g/mol, XLogP of -3.26, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).