(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

C16H25N3O2 — CID 18394511

IUPAC(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H25N3O2/c1-11(2)9-13(17)15(20)19-14(16(21)18-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
InChIKeyMYTAFXBNPKBRNX-KBPBESRZSA-N
MW291.39 g/mol
LogP0.83
Rot. Bonds7

About (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 18394511) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID18394511
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C16H25N3O2/c1-11(2)9-13(17)15(20)19-14(16(21)18-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1
InChIKeyMYTAFXBNPKBRNX-KBPBESRZSA-N
XLogP0.83
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18299631
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18299598
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18298623
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 18394511) is (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is MYTAFXBNPKBRNX-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(2)9-13(17)15(20)19-14(16(21)18-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,21)(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 291.39 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 18394511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).