(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid

C14H20N2O3 — CID 939654

IUPAC(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O3/c1-4-10-7-5-6-8-11(10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyKFYPDXQAIQFXIG-LBPRGKRZSA-N
MW264.32 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 939654) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID939654
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O3/c1-4-10-7-5-6-8-11(10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyKFYPDXQAIQFXIG-LBPRGKRZSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 939654) is (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid is CCc1ccccc1NC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is KFYPDXQAIQFXIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-10-7-5-6-8-11(10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 939654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).