(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid

C15H16N2O4 — CID 938813

IUPAC(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCc1ccco1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-8,13H,9-10H2,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyJGHMKELDJSSAEA-ZDUSSCGKSA-N
MW288.30 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid

(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 938813) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID938813
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCc1ccco1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O4/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-8,13H,9-10H2,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyJGHMKELDJSSAEA-ZDUSSCGKSA-N
XLogP1.77
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825520
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
2-(furan-2-ylmethylcarbamoylamino)pentanoic acid
CID 61188799
2-(furan-2-ylmethylcarbamoylamino)-2-phenylacetic acid
CID 61188974
2-(furan-2-ylmethylcarbamoylamino)propanoic acid
CID 4273789
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
1-(furan-2-ylmethyl)-3-propan-2-ylurea
CID 819269
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55926961
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid (CID 938813) is (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid is O=C(NCc1ccco1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is JGHMKELDJSSAEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14(19)13(9-11-5-2-1-3-6-11)17-15(20)16-10-12-7-4-8-21-12/h1-8,13H,9-10H2,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid?
(2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(furan-2-ylmethylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 938813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).