(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride

C14H18ClN3O4 — CID 44563896

IUPAC(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H17N3O4.ClH/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9;/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21);1H/t10-,11+;/m1./s1
InChIKeyAHXPMNACLWKFRQ-DHXVBOOMSA-N
MW327.77 g/mol
LogP-0.15
Rot. Bonds4

About (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 44563896) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID44563896
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C14H17N3O4.ClH/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9;/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21);1H/t10-,11+;/m1./s1
InChIKeyAHXPMNACLWKFRQ-DHXVBOOMSA-N
XLogP-0.15
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride (CID 44563896) is (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride is Cl.NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is AHXPMNACLWKFRQ-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H17N3O4.ClH/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9;/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21);1H/t10-,11+;/m1./s1.
What are the key properties of (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 327.77 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 44563896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).