(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid

C16H24N2O3 — CID 107145758

IUPAC(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-5-6-14(15(19)20)18-16(21)17-12(3)13-9-7-11(2)8-10-13/h7-10,12,14H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)/t12?,14-/m0/s1
InChIKeyNURZSUBRQQTCDD-PYMCNQPYSA-N
MW292.38 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid

(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid (PubChem CID 107145758) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
PubChem CID107145758
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-5-6-14(15(19)20)18-16(21)17-12(3)13-9-7-11(2)8-10-13/h7-10,12,14H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)/t12?,14-/m0/s1
InChIKeyNURZSUBRQQTCDD-PYMCNQPYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]hexanoic acid
CID 61478894
2-methyl-5-[1-(4-methylphenyl)ethylcarbamoylamino]pentanoic acid
CID 104686435
(2S)-2-[[2-amino-2-(4-methylphenyl)acetyl]amino]hexanoic acid
CID 106312836
2-(1-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61197706
(2S)-2-[1-(5-chlorothiophen-2-yl)ethylcarbamoylamino]hexanoic acid
CID 107145690
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 113364525
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
2-[1-(4-chlorophenyl)ethylamino]hexanoic acid
CID 103244944
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 110901106
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid (CID 107145758) is (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NC(C)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is NURZSUBRQQTCDD-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-5-6-14(15(19)20)18-16(21)17-12(3)13-9-7-11(2)8-10-13/h7-10,12,14H,4-6H2,1-3H3,(H,19,20)(H2,17,18,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid?
(2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-methylphenyl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107145758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).