(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate

C15H21N2O3- — CID 7680728

IUPAC(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-4-11(3)13(14(18)19)17-15(20)16-9-12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t11-,13-/m0/s1
InChIKeyCWARUSYMVBIZKY-AAEUAGOBSA-M
MW277.34 g/mol
LogP0.96
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate

(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate (PubChem CID 7680728) has the molecular formula C15H21N2O3- and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
PubChem CID7680728
Molecular FormulaC15H21N2O3-
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)NCc1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-4-11(3)13(14(18)19)17-15(20)16-9-12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t11-,13-/m0/s1
InChIKeyCWARUSYMVBIZKY-AAEUAGOBSA-M
XLogP0.96
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
CID 2000260
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
(2S,3R)-3-methyl-2-(prop-2-enylcarbamoylamino)pentanoate
CID 2025662
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
1-[(4-methylphenyl)methyl]-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
CID 108880583
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate?
The IUPAC name of (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate (CID 7680728) is (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate?
The canonical SMILES for (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate is CC[C@H](C)[C@H](NC(=O)NCc1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate?
The InChIKey is CWARUSYMVBIZKY-AAEUAGOBSA-M. The full InChI is InChI=1S/C15H22N2O3/c1-4-11(3)13(14(18)19)17-15(20)16-9-12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3,(H,18,19)(H2,16,17,20)/p-1/t11-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate?
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate has a molecular weight of 277.34 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate is sourced from PubChem (CID 7680728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).