4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

C16H26N4O4 — CID 175113737

IUPAC4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(N)CCC(=O)NCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C11H17N3O.C5H9NO3/c12-10(13)6-7-11(15)14-8-9-4-2-1-3-5-9;7-3-1-4(5(8)9)6-2-3/h1-5,10H,6-8,12-13H2,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1
InChIKeyGUXVZADHYKZTPA-OOLPFSOCSA-N
MW338.41 g/mol
LogP-0.88
Rot. Bonds6

About 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid

4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 175113737) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID175113737
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNC(N)CCC(=O)NCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C11H17N3O.C5H9NO3/c12-10(13)6-7-11(15)14-8-9-4-2-1-3-5-9;7-3-1-4(5(8)9)6-2-3/h1-5,10H,6-8,12-13H2,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1
InChIKeyGUXVZADHYKZTPA-OOLPFSOCSA-N
XLogP-0.88
TPSA150.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid (CID 175113737) is 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is NC(N)CCC(=O)NCc1ccccc1.O=C(O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is GUXVZADHYKZTPA-OOLPFSOCSA-N. The full InChI is InChI=1S/C11H17N3O.C5H9NO3/c12-10(13)6-7-11(15)14-8-9-4-2-1-3-5-9;7-3-1-4(5(8)9)6-2-3/h1-5,10H,6-8,12-13H2,(H,14,15);3-4,6-7H,1-2H2,(H,8,9)/t;3-,4+/m.1/s1.
What are the key properties of 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid?
4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of -0.88, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-N-benzylbutanamide;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175113737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).