(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

C14H27N3O4 — CID 5278236

IUPAC(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H27N3O4/c1-10(2)17(6-4-3-5-7-18)14(21)16-8-11(13(19)20)12(15)9-16/h10-12,18H,3-9,15H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeySDBSHOSAZVYBRD-NWDGAFQWSA-N
MW301.39 g/mol
LogP0.32
Rot. Bonds7

About (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 5278236) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID5278236
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1
InChIInChI=1S/C14H27N3O4/c1-10(2)17(6-4-3-5-7-18)14(21)16-8-11(13(19)20)12(15)9-16/h10-12,18H,3-9,15H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKeySDBSHOSAZVYBRD-NWDGAFQWSA-N
XLogP0.32
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.32
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 5278236) is (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SDBSHOSAZVYBRD-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-10(2)17(6-4-3-5-7-18)14(21)16-8-11(13(19)20)12(15)9-16/h10-12,18H,3-9,15H2,1-2H3,(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 0.32, 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-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 5278236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).