methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate

C15H22N2O4 — CID 944653

IUPACmethyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-6-8-12(20-3)9-7-11/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10-,13+/m1/s1
InChIKeySGURZIWIHBNEFH-MFKMUULPSA-N
MW294.35 g/mol
LogP2.40
Rot. Bonds6

About methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate

methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate (PubChem CID 944653) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
PubChem CID944653
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-6-8-12(20-3)9-7-11/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10-,13+/m1/s1
InChIKeySGURZIWIHBNEFH-MFKMUULPSA-N
XLogP2.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[[(2R,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8817948
[2-(4-methoxyanilino)-2-oxoethyl]-[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8817954
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
2,3-dimethylpentyl N-(4-methoxyphenyl)carbamate
CID 155404047
2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469978
1-butan-2-yl-3-[4-[2-(4-methoxyanilino)ethylamino]phenyl]urea
CID 130268599
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate (CID 944653) is methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
The InChIKey is SGURZIWIHBNEFH-MFKMUULPSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-10(2)13(14(18)21-4)17-15(19)16-11-6-8-12(20-3)9-7-11/h6-10,13H,5H2,1-4H3,(H2,16,17,19)/t10-,13+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate?
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate has a molecular weight of 294.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 944653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).