(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide

C18H27N3O3 — CID 70063497

IUPAC(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)Cc1ccccc1
InChIInChI=1S/C18H27N3O3/c1-12(2)16(17(19)23)21(5)18(24)13(3)20(4)15(22)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,19,23)/t13-,16-/m0/s1
InChIKeyXYUMEDBEUAOUPC-BBRMVZONSA-N
MW333.43 g/mol
LogP1.04
Rot. Bonds7

About (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide

(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide (PubChem CID 70063497) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide
PubChem CID70063497
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide
SMILESCC(C)[C@@H](C(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)Cc1ccccc1
InChIInChI=1S/C18H27N3O3/c1-12(2)16(17(19)23)21(5)18(24)13(3)20(4)15(22)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,19,23)/t13-,16-/m0/s1
InChIKeyXYUMEDBEUAOUPC-BBRMVZONSA-N
XLogP1.04
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(2-phenylacetyl)anilino)propanamide
CID 67696116
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
CID 139591164
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
CID 86751008
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-phenylacetamide
CID 54856748
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)-phenylmethoxyamino]butanamide
CID 57135639
2-(4-aminophenyl)-N-methyl-N-[(1S)-2-methyl-1-phenylpropyl]acetamide
CID 99703947
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-N-methyl-2-phenylacetamide
CID 2106709
2-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62626750
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413
N-(1-aminopropan-2-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide;hydrochloride
CID 119581500
methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
CID 22296325

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide (CID 70063497) is (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide is CC(C)[C@@H](C(N)=O)N(C)C(=O)[C@H](C)N(C)C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide?
The InChIKey is XYUMEDBEUAOUPC-BBRMVZONSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)16(17(19)23)21(5)18(24)13(3)20(4)15(22)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,19,23)/t13-,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide?
(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide has a molecular weight of 333.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-(2-phenylacetyl)amino]propanoyl]amino]butanamide is sourced from PubChem (CID 70063497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).