(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide

C13H27N5O4 — CID 134219614

IUPAC(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
SMILESCCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)C(C)O
InChIInChI=1S/C13H27N5O4/c1-3-10(20)9(6-15)17-13(22)11(7(2)19)18-12(21)8(16)4-5-14/h7-9,11,19H,3-6,14-16H2,1-2H3,(H,17,22)(H,18,21)/t7?,8-,9-,11-/m0/s1
InChIKeyXAJIFUJFSXVELP-XJBKFIJSSA-N
MW317.39 g/mol
LogP-3.05
Rot. Bonds10

About (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide

(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide (PubChem CID 134219614) has the molecular formula C13H27N5O4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
PubChem CID134219614
Molecular FormulaC13H27N5O4
Molecular Weight317.39 g/mol
Exact Mass317.21
IUPAC Name(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
SMILESCCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)C(C)O
InChIInChI=1S/C13H27N5O4/c1-3-10(20)9(6-15)17-13(22)11(7(2)19)18-12(21)8(16)4-5-14/h7-9,11,19H,3-6,14-16H2,1-2H3,(H,17,22)(H,18,21)/t7?,8-,9-,11-/m0/s1
InChIKeyXAJIFUJFSXVELP-XJBKFIJSSA-N
XLogP-3.05
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 5-3.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 139469331
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219603
2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-hydrazinylbutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
CID 175773710
(2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 175713880
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diaminobutanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxypropanoic acid
CID 175901821
(2S)-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 145456786
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763041
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18306202
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18483480
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18308854

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide (CID 134219614) is (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide is CCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCN)C(C)O.
What is the InChIKey of (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?
The InChIKey is XAJIFUJFSXVELP-XJBKFIJSSA-N. The full InChI is InChI=1S/C13H27N5O4/c1-3-10(20)9(6-15)17-13(22)11(7(2)19)18-12(21)8(16)4-5-14/h7-9,11,19H,3-6,14-16H2,1-2H3,(H,17,22)(H,18,21)/t7?,8-,9-,11-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide?
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide has a molecular weight of 317.39 g/mol, XLogP of -3.05, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 134219614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).