(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide

C18H30N2O2 — CID 155326285

IUPAC(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O2/c1-12(2)10-16(13(3)4)20-18(22)17(21)15(19)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,21H,10-11,19H2,1-4H3,(H,20,22)/t15-,16+,17+/m1/s1
InChIKeyHBRRXRALKCSJFH-IKGGRYGDSA-N
MW306.45 g/mol
LogP2.10
Rot. Bonds8

About (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide

(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide (PubChem CID 155326285) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
PubChem CID155326285
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C18H30N2O2/c1-12(2)10-16(13(3)4)20-18(22)17(21)15(19)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,21H,10-11,19H2,1-4H3,(H,20,22)/t15-,16+,17+/m1/s1
InChIKeyHBRRXRALKCSJFH-IKGGRYGDSA-N
XLogP2.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-4-methylpentanamide
CID 13055249
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285
(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
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide
CID 66644721

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide?
The IUPAC name of (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide (CID 155326285) is (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide.
What is the SMILES notation for (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide?
The canonical SMILES for (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(C)C.
What is the InChIKey of (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide?
The InChIKey is HBRRXRALKCSJFH-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-12(2)10-16(13(3)4)20-18(22)17(21)15(19)11-14-8-6-5-7-9-14/h5-9,12-13,15-17,21H,10-11,19H2,1-4H3,(H,20,22)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide?
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide has a molecular weight of 306.45 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide is sourced from PubChem (CID 155326285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).