(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid

C19H21NO4S — CID 139831356

IUPAC(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@@H](C(=O)O)c1ccccc1)[C@@H](CS)CCOc1ccccc1
InChIInChI=1S/C19H21NO4S/c21-18(20-17(19(22)23)14-7-3-1-4-8-14)15(13-25)11-12-24-16-9-5-2-6-10-16/h1-10,15,17,25H,11-13H2,(H,20,21)(H,22,23)/t15-,17-/m1/s1
InChIKeyXFWWRVUQUOWENT-NVXWUHKLSA-N
MW359.45 g/mol
LogP2.94
Rot. Bonds9

About (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid

(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid (PubChem CID 139831356) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid
PubChem CID139831356
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@@H](C(=O)O)c1ccccc1)[C@@H](CS)CCOc1ccccc1
InChIInChI=1S/C19H21NO4S/c21-18(20-17(19(22)23)14-7-3-1-4-8-14)15(13-25)11-12-24-16-9-5-2-6-10-16/h1-10,15,17,25H,11-13H2,(H,20,21)(H,22,23)/t15-,17-/m1/s1
InChIKeyXFWWRVUQUOWENT-NVXWUHKLSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylmethoxyphenyl)-2-[[4-phenyl-2-(sulfanylmethyl)butanoyl]amino]acetic acid
CID 139878647
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
CID 104896986
(2S)-2-phenyl-2-[[2-(4-propoxyphenoxy)acetyl]amino]acetic acid
CID 119372492
2-(2-aminoethyl)-4-phenoxybutanoic acid
CID 104680821
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
CID 18793946
(2S)-2-[(2-amino-5-methoxypentanoyl)amino]-2-phenylacetic acid
CID 103871010
(2R)-2-phenyl-2-[(2-phenylacetyl)amino]acetic acid
CID 3049856
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid (CID 139831356) is (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid is O=C(N[C@@H](C(=O)O)c1ccccc1)[C@@H](CS)CCOc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid?
The InChIKey is XFWWRVUQUOWENT-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-18(20-17(19(22)23)14-7-3-1-4-8-14)15(13-25)11-12-24-16-9-5-2-6-10-16/h1-10,15,17,25H,11-13H2,(H,20,21)(H,22,23)/t15-,17-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid?
(2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid has a molecular weight of 359.45 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-phenoxy-2-(sulfanylmethyl)butanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 139831356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).