(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C16H24N4O3 — CID 5278240

IUPAC(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H24N4O3/c1-11(2)20(8-6-12-5-3-4-7-18-12)16(23)19-9-13(15(21)22)14(17)10-19/h3-5,7,11,13-14H,6,8-10,17H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyJACWYSASPWFQBF-UONOGXRCSA-N
MW320.39 g/mol
LogP0.80
Rot. Bonds5

About (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278240) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278240
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H24N4O3/c1-11(2)20(8-6-12-5-3-4-7-18-12)16(23)19-9-13(15(21)22)14(17)10-19/h3-5,7,11,13-14H,6,8-10,17H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyJACWYSASPWFQBF-UONOGXRCSA-N
XLogP0.80
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278240) is (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JACWYSASPWFQBF-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(2)20(8-6-12-5-3-4-7-18-12)16(23)19-9-13(15(21)22)14(17)10-19/h3-5,7,11,13-14H,6,8-10,17H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[propan-2-yl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).