(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C11H19N3O6 — CID 88573174

IUPAC(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O6/c1-5(4-15)10(19)13-6(2)11(20)14-7(9(12)18)3-8(16)17/h5-7,15H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,20)(H,16,17)/t5-,6-,7-/m0/s1
InChIKeyNHRLSGWENIILKC-ACZMJKKPSA-N
MW289.29 g/mol
LogP-2.44
Rot. Bonds8

About (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 88573174) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID88573174
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIInChI=1S/C11H19N3O6/c1-5(4-15)10(19)13-6(2)11(20)14-7(9(12)18)3-8(16)17/h5-7,15H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,20)(H,16,17)/t5-,6-,7-/m0/s1
InChIKeyNHRLSGWENIILKC-ACZMJKKPSA-N
XLogP-2.44
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-2.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246522
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175876842
2-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-3-hydroxypropanoic acid
CID 18232597
4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155274334
(3S)-4-amino-3-[[(2R)-2-[[(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175714272
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 102061471
(2S,3R)-2-amino-N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-3-hydroxybutanamide
CID 153393689
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
4-amino-2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 22652378

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 88573174) is (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@@H](CC(=O)O)C(N)=O.
What is the InChIKey of (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NHRLSGWENIILKC-ACZMJKKPSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-5(4-15)10(19)13-6(2)11(20)14-7(9(12)18)3-8(16)17/h5-7,15H,3-4H2,1-2H3,(H2,12,18)(H,13,19)(H,14,20)(H,16,17)/t5-,6-,7-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 289.29 g/mol, XLogP of -2.44, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88573174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).