(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

C18H27N3O3 — CID 101146922

IUPAC(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)CN
InChIInChI=1S/C18H27N3O3/c1-12(2)9-16(20-13(3)22)18(24)21-15(17(23)11-19)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,19H2,1-3H3,(H,20,22)(H,21,24)/t15-,16-/m1/s1
InChIKeyPBWYDFPUFVMNDM-HZPDHXFCSA-N
MW333.43 g/mol
LogP0.79
Rot. Bonds9

About (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide

(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (PubChem CID 101146922) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
PubChem CID101146922
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)CN
InChIInChI=1S/C18H27N3O3/c1-12(2)9-16(20-13(3)22)18(24)21-15(17(23)11-19)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,19H2,1-3H3,(H,20,22)(H,21,24)/t15-,16-/m1/s1
InChIKeyPBWYDFPUFVMNDM-HZPDHXFCSA-N
XLogP0.79
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-acetamido-N-[(2S,5R)-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]-4-methylpentanamide
CID 163523422
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 3082654
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-3-cyclohexylpropanamide
CID 101146924
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide (CID 101146922) is (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)CN.
What is the InChIKey of (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
The InChIKey is PBWYDFPUFVMNDM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12(2)9-16(20-13(3)22)18(24)21-15(17(23)11-19)10-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,19H2,1-3H3,(H,20,22)(H,21,24)/t15-,16-/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide?
(2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide has a molecular weight of 333.43 g/mol, XLogP of 0.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(2R)-4-amino-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 101146922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).