(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid

C12H18N4O4 — CID 71163498

IUPAC(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H18N4O4/c1-2-10(17)9(3-7-5-14-6-15-7)16-12(20)8(13)4-11(18)19/h5-6,8-9H,2-4,13H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t8-,9-/m0/s1
InChIKeyIIOVSIVXJQTXMA-IUCAKERBSA-N
MW282.30 g/mol
LogP-0.78
Rot. Bonds8

About (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 71163498) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID71163498
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C12H18N4O4/c1-2-10(17)9(3-7-5-14-6-15-7)16-12(20)8(13)4-11(18)19/h5-6,8-9H,2-4,13H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t8-,9-/m0/s1
InChIKeyIIOVSIVXJQTXMA-IUCAKERBSA-N
XLogP-0.78
TPSA138.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[[1-[[1-[(8-amino-3-oxooctan-4-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 59079545
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454441
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249857
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18247865
(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454548
(3S)-3-amino-4-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 145454455
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18249781
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 145454447
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18249862
2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]butanoic acid
CID 4060209

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 71163498) is (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is IIOVSIVXJQTXMA-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-2-10(17)9(3-7-5-14-6-15-7)16-12(20)8(13)4-11(18)19/h5-6,8-9H,2-4,13H2,1H3,(H,14,15)(H,16,20)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71163498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).