N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide

C17H27N3O2 — CID 130374047

IUPACN-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide
SMILESCC[C@H](N)C(Cc1ccccc1)NC(=O)C(NC=O)C(C)C
InChIInChI=1S/C17H27N3O2/c1-4-14(18)15(10-13-8-6-5-7-9-13)20-17(22)16(12(2)3)19-11-21/h5-9,11-12,14-16H,4,10,18H2,1-3H3,(H,19,21)(H,20,22)/t14-,15?,16?/m0/s1
InChIKeyVNDXKNUUPYWBME-FHERZECASA-N
MW305.42 g/mol
LogP1.22
Rot. Bonds9

About N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide

N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide (PubChem CID 130374047) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide
PubChem CID130374047
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC NameN-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide
SMILESCC[C@H](N)C(Cc1ccccc1)NC(=O)C(NC=O)C(C)C
InChIInChI=1S/C17H27N3O2/c1-4-14(18)15(10-13-8-6-5-7-9-13)20-17(22)16(12(2)3)19-11-21/h5-9,11-12,14-16H,4,10,18H2,1-3H3,(H,19,21)(H,20,22)/t14-,15?,16?/m0/s1
InChIKeyVNDXKNUUPYWBME-FHERZECASA-N
XLogP1.22
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454
(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid
CID 54544180
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342256
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447451
(2S)-2-amino-N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 501726
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342216
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide?
The IUPAC name of N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide (CID 130374047) is N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide.
What is the SMILES notation for N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide?
The canonical SMILES for N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide is CC[C@H](N)C(Cc1ccccc1)NC(=O)C(NC=O)C(C)C.
What is the InChIKey of N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide?
The InChIKey is VNDXKNUUPYWBME-FHERZECASA-N. The full InChI is InChI=1S/C17H27N3O2/c1-4-14(18)15(10-13-8-6-5-7-9-13)20-17(22)16(12(2)3)19-11-21/h5-9,11-12,14-16H,4,10,18H2,1-3H3,(H,19,21)(H,20,22)/t14-,15?,16?/m0/s1.
What are the key properties of N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide?
N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide has a molecular weight of 305.42 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-1-phenylpentan-2-yl]-2-formamido-3-methylbutanamide is sourced from PubChem (CID 130374047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).