(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid

C14H14N2O4S — CID 154797426

IUPAC(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid
SMILESO=C(Nc1cccc(-c2cccs2)c1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C14H14N2O4S/c17-8-11(13(18)19)16-14(20)15-10-4-1-3-9(7-10)12-5-2-6-21-12/h1-7,11,17H,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyHRYRSNOYJWNZLI-NSHDSACASA-N
MW306.34 g/mol
LogP1.98
Rot. Bonds5

About (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid

(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid (PubChem CID 154797426) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid
PubChem CID154797426
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid
SMILESO=C(Nc1cccc(-c2cccs2)c1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C14H14N2O4S/c17-8-11(13(18)19)16-14(20)15-10-4-1-3-9(7-10)12-5-2-6-21-12/h1-7,11,17H,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1
InChIKeyHRYRSNOYJWNZLI-NSHDSACASA-N
XLogP1.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxypentan-3-yl)-3-(3-thiophen-2-ylphenyl)urea
CID 111453355
3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 61196687
(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
2-methyl-3-(methylamino)-N-(3-thiophen-2-ylphenyl)propanamide
CID 119708574
N'-(3-thiophen-2-ylphenyl)oxamide
CID 151856111
1-[(2S)-4-hydroxy-1-methoxy-2-methylbutan-2-yl]-3-(3-thiophen-2-ylphenyl)urea
CID 97019630
(3-thiophen-2-ylanilino)methanol
CID 143026650
4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078651
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
(2S)-2-[(2-anilinoacetyl)amino]-3-hydroxypropanoic acid
CID 61161925
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid (CID 154797426) is (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid is O=C(Nc1cccc(-c2cccs2)c1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid?
The InChIKey is HRYRSNOYJWNZLI-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-8-11(13(18)19)16-14(20)15-10-4-1-3-9(7-10)12-5-2-6-21-12/h1-7,11,17H,8H2,(H,18,19)(H2,15,16,20)/t11-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid?
(2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[(3-thiophen-2-ylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 154797426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).