(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid

C16H24N2O3 — CID 64696173

IUPAC(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCCc1ccccc1CNC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-10-13-9-7-6-8-12(13)5-2/h6-9,11,14H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,14-/m0/s1
InChIKeyBMEPUAVCNQDWPS-FZMZJTMJSA-N
MW292.38 g/mol
LogP2.55
Rot. Bonds7

About (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 64696173) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
PubChem CID64696173
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCCc1ccccc1CNC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-10-13-9-7-6-8-12(13)5-2/h6-9,11,14H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,14-/m0/s1
InChIKeyBMEPUAVCNQDWPS-FZMZJTMJSA-N
XLogP2.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 40614014
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
2-[(2-chlorophenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 61182988

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid (CID 64696173) is (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid is CCc1ccccc1CNC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is BMEPUAVCNQDWPS-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-11(3)14(15(19)20)18-16(21)17-10-13-9-7-6-8-12(13)5-2/h6-9,11,14H,4-5,10H2,1-3H3,(H,19,20)(H2,17,18,21)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 64696173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).