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

C13H23N3O5 — CID 5278237

IUPAC(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-8(2)16(5-3-4-11(17)18)13(21)15-6-9(12(19)20)10(14)7-15/h8-10H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m0/s1
InChIKeyJUAYSCHGXJCZSP-VHSXEESVSA-N
MW301.34 g/mol
LogP0.03
Rot. Bonds6

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

(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278237) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278237
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-8(2)16(5-3-4-11(17)18)13(21)15-6-9(12(19)20)10(14)7-15/h8-10H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m0/s1
InChIKeyJUAYSCHGXJCZSP-VHSXEESVSA-N
XLogP0.03
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278237) is (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JUAYSCHGXJCZSP-VHSXEESVSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-8(2)16(5-3-4-11(17)18)13(21)15-6-9(12(19)20)10(14)7-15/h8-10H,3-7,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).