(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate

C14H19N2O3- — CID 7177499

IUPAC(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-10(2)12(13(17)18)16-14(19)15-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12+/m1/s1
InChIKeyCXWLDMYMSFWKKP-PWSUYJOCSA-M
MW263.32 g/mol
LogP0.65
Rot. Bonds6

About (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate

(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate (PubChem CID 7177499) has the molecular formula C14H19N2O3- and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate.

Molecular Properties

Compound Name(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
PubChem CID7177499
Molecular FormulaC14H19N2O3-
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-3-10(2)12(13(17)18)16-14(19)15-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12+/m1/s1
InChIKeyCXWLDMYMSFWKKP-PWSUYJOCSA-M
XLogP0.65
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
(2S,3R)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoate
CID 2000260
1-benzyl-3-butan-2-ylurea
CID 10512480
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
2-(benzylcarbamoylamino)-N-(furan-2-ylmethyl)-3-methylpentanamide
CID 42703820
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2R)-2-(benzylcarbamothioylamino)-3-methylbutanoate
CID 7393317
1-benzyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94035272
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate?
The IUPAC name of (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate (CID 7177499) is (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate.
What is the SMILES notation for (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate?
The canonical SMILES for (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate?
The InChIKey is CXWLDMYMSFWKKP-PWSUYJOCSA-M. The full InChI is InChI=1S/C14H20N2O3/c1-3-10(2)12(13(17)18)16-14(19)15-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t10-,12+/m1/s1.
What are the key properties of (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate?
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate has a molecular weight of 263.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate is sourced from PubChem (CID 7177499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).