methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate

C16H24N2O4 — CID 12988911

IUPACmethyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C16H24N2O4/c1-10(2)13(16(21)22-3)18-15(20)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-14,19H,9,17H2,1-3H3,(H,18,20)
InChIKeySRPFKZKYWWIESQ-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.23
Rot. Bonds7

About methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate

methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate (PubChem CID 12988911) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
PubChem CID12988911
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Namemethyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)C(C)C
InChIInChI=1S/C16H24N2O4/c1-10(2)13(16(21)22-3)18-15(20)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-14,19H,9,17H2,1-3H3,(H,18,20)
InChIKeySRPFKZKYWWIESQ-UHFFFAOYSA-N
XLogP0.23
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 2-[[2-[(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 70354317
[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11771429
(2S,3R)-3-amino-N-[(3S)-2,5-dimethylhexan-3-yl]-2-hydroxy-4-phenylbutanamide
CID 155326285
ethyl (2S)-2-[[(3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]propanoate;hydrochloride
CID 20660285
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 175796377
methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 123988740
(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
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
iodo (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoate
CID 166849189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate (CID 12988911) is methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate?
The InChIKey is SRPFKZKYWWIESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(2)13(16(21)22-3)18-15(20)14(19)12(17)9-11-7-5-4-6-8-11/h4-8,10,12-14,19H,9,17H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate?
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate has a molecular weight of 308.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 12988911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).