(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid

C15H22N2O4S — CID 67703282

IUPAC(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid
SMILESCCN([C@@H](Cc1ccccc1)C(=O)O)N(C1CC1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O4S/c1-3-16(17(13-9-10-13)22(2,20)21)14(15(18)19)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyGLDNJIWRNGWSNA-AWEZNQCLSA-N
MW326.42 g/mol
LogP1.34
Rot. Bonds8

About (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid

(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid (PubChem CID 67703282) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid
PubChem CID67703282
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid
SMILESCCN([C@@H](Cc1ccccc1)C(=O)O)N(C1CC1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O4S/c1-3-16(17(13-9-10-13)22(2,20)21)14(15(18)19)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyGLDNJIWRNGWSNA-AWEZNQCLSA-N
XLogP1.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid (CID 67703282) is (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid is CCN([C@@H](Cc1ccccc1)C(=O)O)N(C1CC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid?
The InChIKey is GLDNJIWRNGWSNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-16(17(13-9-10-13)22(2,20)21)14(15(18)19)11-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid?
(2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[cyclopropyl(methylsulfonyl)amino]-ethylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67703282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).