(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C15H28N4O4 — CID 78225911

IUPAC(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C15H28N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13,15,19H,4-6,16-17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1
InChIKeyOIZHRQCVFSCVMA-YNEHKIRRSA-N
MW328.41 g/mol
LogP-0.36
Rot. Bonds8

About (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 78225911) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID78225911
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(N)N)[C@H]1NC(C)=O
InChIInChI=1S/C15H28N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13,15,19H,4-6,16-17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1
InChIKeyOIZHRQCVFSCVMA-YNEHKIRRSA-N
XLogP-0.36
TPSA139.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
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 (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 78225911) is (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(N)N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is OIZHRQCVFSCVMA-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13,15,19H,4-6,16-17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of -0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-(diaminomethylamino)-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 78225911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).