(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid

C15H26N4O3 — CID 20586283

IUPAC(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NN
InChIInChI=1S/C15H26N4O3/c1-4-10(5-2)14(19-9(3)20)12-6-11(15(21)22)7-13(12)17-8-18-16/h6,8,10,12-14H,4-5,7,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-,14+/m1/s1
InChIKeyDJSNAKWPNWHMMC-MCIONIFRSA-N
MW310.40 g/mol
LogP0.82
Rot. Bonds8

About (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid

(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid (PubChem CID 20586283) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid
PubChem CID20586283
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid
SMILESCCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NN
InChIInChI=1S/C15H26N4O3/c1-4-10(5-2)14(19-9(3)20)12-6-11(15(21)22)7-13(12)17-8-18-16/h6,8,10,12-14H,4-5,7,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-,14+/m1/s1
InChIKeyDJSNAKWPNWHMMC-MCIONIFRSA-N
XLogP0.82
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid (CID 20586283) is (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid is CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(C(=O)O)C[C@H]1/N=C/NN.
What is the InChIKey of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid?
The InChIKey is DJSNAKWPNWHMMC-MCIONIFRSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-4-10(5-2)14(19-9(3)20)12-6-11(15(21)22)7-13(12)17-8-18-16/h6,8,10,12-14H,4-5,7,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t12-,13-,14+/m1/s1.
What are the key properties of (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid?
(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid is sourced from PubChem (CID 20586283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).