methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate

C19H29NO4 — CID 146385241

IUPACmethyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate
SMILESCCCC[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO4/c1-5-6-12-17(23-3)14(2)18(21)20-16(19(22)24-4)13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,20,21)/t14-,16+,17+/m1/s1
InChIKeyPVJMCBMJHIGVCJ-PVAVHDDUSA-N
MW335.44 g/mol
LogP2.73
Rot. Bonds10

About methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate (PubChem CID 146385241) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate
PubChem CID146385241
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namemethyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate
SMILESCCCC[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H29NO4/c1-5-6-12-17(23-3)14(2)18(21)20-16(19(22)24-4)13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,20,21)/t14-,16+,17+/m1/s1
InChIKeyPVJMCBMJHIGVCJ-PVAVHDDUSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate (CID 146385241) is methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate is CCCC[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate?
The InChIKey is PVJMCBMJHIGVCJ-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-6-12-17(23-3)14(2)18(21)20-16(19(22)24-4)13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,20,21)/t14-,16+,17+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate has a molecular weight of 335.44 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-3-methoxy-2-methylheptanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 146385241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).