methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate

C17H26N2O3 — CID 945899

IUPACmethyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-6-12(4)15(16(20)22-5)19-17(21)18-14-9-7-13(8-10-14)11(2)3/h7-12,15H,6H2,1-5H3,(H2,18,19,21)/t12-,15+/m1/s1
InChIKeyWOGRKUFKVJMJFX-DOMZBBRYSA-N
MW306.41 g/mol
LogP3.52
Rot. Bonds6

About methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate

methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate (PubChem CID 945899) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
PubChem CID945899
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H26N2O3/c1-6-12(4)15(16(20)22-5)19-17(21)18-14-9-7-13(8-10-14)11(2)3/h7-12,15H,6H2,1-5H3,(H2,18,19,21)/t12-,15+/m1/s1
InChIKeyWOGRKUFKVJMJFX-DOMZBBRYSA-N
XLogP3.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S,3R)-2-[(4-methoxyphenyl)carbamoylamino]-3-methylpentanoate
CID 944653
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
1-methoxy-3-(4-propan-2-ylphenyl)urea
CID 134178123
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate (CID 945899) is methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate is CC[C@@H](C)[C@H](NC(=O)Nc1ccc(C(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate?
The InChIKey is WOGRKUFKVJMJFX-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-6-12(4)15(16(20)22-5)19-17(21)18-14-9-7-13(8-10-14)11(2)3/h7-12,15H,6H2,1-5H3,(H2,18,19,21)/t12-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate?
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate has a molecular weight of 306.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate is sourced from PubChem (CID 945899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).