(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid

C18H20N2O4 — CID 664391

IUPAC(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O4/c1-12(2)16(17(21)22)20-18(23)19-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyYCXZBTBXYJIWMI-INIZCTEOSA-N
MW328.37 g/mol
LogP3.71
Rot. Bonds6

About (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid

(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid (PubChem CID 664391) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
PubChem CID664391
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O4/c1-12(2)16(17(21)22)20-18(23)19-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
InChIKeyYCXZBTBXYJIWMI-INIZCTEOSA-N
XLogP3.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid (CID 664391) is (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
The InChIKey is YCXZBTBXYJIWMI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12(2)16(17(21)22)20-18(23)19-13-8-10-15(11-9-13)24-14-6-4-3-5-7-14/h3-12,16H,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 664391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).