methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate

C17H26N2O3 — CID 2022302

IUPACmethyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCCCCc1ccc(NC(=O)N[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-6-7-13-8-10-14(11-9-13)18-17(21)19-15(12(2)3)16(20)22-4/h8-12,15H,5-7H2,1-4H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyDUZWDOYETBGZSV-HNNXBMFYSA-N
MW306.41 g/mol
LogP3.35
Rot. Bonds7

About methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate (PubChem CID 2022302) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
PubChem CID2022302
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
SMILESCCCCc1ccc(NC(=O)N[C@H](C(=O)OC)C(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-5-6-7-13-8-10-14(11-9-13)18-17(21)19-15(12(2)3)16(20)22-4/h8-12,15H,5-7H2,1-4H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyDUZWDOYETBGZSV-HNNXBMFYSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(4-butylphenyl)carbamoylamino]propanoate
CID 7660335
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
(2S)-3-methyl-2-[(4-propylphenyl)carbamoylamino]butanoic acid
CID 61197691
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate (CID 2022302) is methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate is CCCCc1ccc(NC(=O)N[C@H](C(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate?
The InChIKey is DUZWDOYETBGZSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-6-7-13-8-10-14(11-9-13)18-17(21)19-15(12(2)3)16(20)22-4/h8-12,15H,5-7H2,1-4H3,(H2,18,19,21)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate has a molecular weight of 306.41 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 2022302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).