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

C14H25N3O5 — CID 5278238

IUPAC(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H25N3O5/c1-9(2)17(6-4-3-5-12(18)19)14(22)16-7-10(13(20)21)11(15)8-16/h9-11H,3-8,15H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyYUKRHGUNODFUCU-WDEREUQCSA-N
MW315.37 g/mol
LogP0.42
Rot. Bonds7

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

(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278238) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278238
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H25N3O5/c1-9(2)17(6-4-3-5-12(18)19)14(22)16-7-10(13(20)21)11(15)8-16/h9-11H,3-8,15H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
InChIKeyYUKRHGUNODFUCU-WDEREUQCSA-N
XLogP0.42
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-amino-1-[3-carboxypropyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 5278237
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719573
4-[(2-methylmorpholine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 61189226
4-[(4-ethyl-3-methylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 63616366
4-[(4-methylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 61188093
1-[ethyl(propan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719541
4-[(4-ethylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 61189767
4-[(4-ethyl-4-methylpiperidine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 63162238
4-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]-propan-2-ylamino]butanoic acid
CID 107228340
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 54998929
4-amino-1-methoxycarbonylpyrrolidine-3-carboxylic acid
CID 45089180

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278238) is (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YUKRHGUNODFUCU-WDEREUQCSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-9(2)17(6-4-3-5-12(18)19)14(22)16-7-10(13(20)21)11(15)8-16/h9-11H,3-8,15H2,1-2H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 0.42, 7 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-[4-carboxybutyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).