(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid

C14H19N3O4 — CID 61136132

IUPAC(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(NC(N)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-8(2)10(13(19)20)16-12(18)11(17-14(15)21)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)/t10-,11?/m0/s1
InChIKeyFPAJGTTYHLOAGO-VUWPPUDQSA-N
MW293.32 g/mol
LogP0.62
Rot. Bonds6

About (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid (PubChem CID 61136132) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid
PubChem CID61136132
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(NC(N)=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-8(2)10(13(19)20)16-12(18)11(17-14(15)21)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)/t10-,11?/m0/s1
InChIKeyFPAJGTTYHLOAGO-VUWPPUDQSA-N
XLogP0.62
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-[(2R)-2-hydroxypropyl]-2-phenylacetamide
CID 83031308
2-(carbamoylamino)-N-[(2S)-2-hydroxypropyl]-2-phenylacetamide
CID 83030049
(2S)-2-[[(2R)-2-[[2-(hydroxyamino)-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 141214061
2-(carbamoylamino)-N-[(2-methylpropan-2-yl)oxy]-2-phenylacetamide
CID 82723266
2-(carbamoylamino)-2-phenyl-N-propylacetamide
CID 60723613
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
2-(carbamoylamino)-N-(1-hydroxypentan-3-yl)-2-phenylacetamide
CID 115776830
2-(carbamoylamino)-N-(3-hydroxy-2-methylpropyl)-2-phenylacetamide
CID 65031979
2-(carbamoylamino)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-phenylacetamide
CID 106181018
3-[[2-(carbamoylamino)-2-phenylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174600
(2S)-2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-methylbutanamide
CID 66657959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid (CID 61136132) is (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C(NC(N)=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid?
The InChIKey is FPAJGTTYHLOAGO-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-8(2)10(13(19)20)16-12(18)11(17-14(15)21)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3,(H,16,18)(H,19,20)(H3,15,17,21)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(carbamoylamino)-2-phenylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 61136132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).