methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate

C17H26N2O4 — CID 174902616

IUPACmethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(OC)c1)NC(=O)C(N)CC(C)C
InChIInChI=1S/C17H26N2O4/c1-11(2)8-14(18)16(20)19-15(17(21)23-4)10-12-6-5-7-13(9-12)22-3/h5-7,9,11,14-15H,8,10,18H2,1-4H3,(H,19,20)
InChIKeyDEKMPNSHEZOPMU-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.27
Rot. Bonds8

About methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate

methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 174902616) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID174902616
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Namemethyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(OC)c1)NC(=O)C(N)CC(C)C
InChIInChI=1S/C17H26N2O4/c1-11(2)8-14(18)16(20)19-15(17(21)23-4)10-12-6-5-7-13(9-12)22-3/h5-7,9,11,14-15H,8,10,18H2,1-4H3,(H,19,20)
InChIKeyDEKMPNSHEZOPMU-UHFFFAOYSA-N
XLogP1.27
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2S)-2-amino-N-[1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61179411
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-methylpentanamide
CID 93359650
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoate
CID 7640872
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate (CID 174902616) is methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate is COC(=O)C(Cc1cccc(OC)c1)NC(=O)C(N)CC(C)C.
What is the InChIKey of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is DEKMPNSHEZOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)8-14(18)16(20)19-15(17(21)23-4)10-12-6-5-7-13(9-12)22-3/h5-7,9,11,14-15H,8,10,18H2,1-4H3,(H,19,20).
What are the key properties of methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate?
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 174902616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).