cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

C15H28N4O4 — CID 56603762

IUPACcis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C(O)C(C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9?,10-,11-,12?,13?/m1/s1
InChIKeyXRQDFNLINLXZLB-WFNKCNOUSA-N
MW328.41 g/mol
LogP-0.35
Rot. Bonds7

About cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (PubChem CID 56603762) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
PubChem CID56603762
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Namecis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CC)C(NC(C)=O)[C@@H]1C(O)C(C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9?,10-,11-,12?,13?/m1/s1
InChIKeyXRQDFNLINLXZLB-WFNKCNOUSA-N
XLogP-0.35
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (CID 56603762) is cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is CCC(CC)C(NC(C)=O)[C@@H]1C(O)C(C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is XRQDFNLINLXZLB-WFNKCNOUSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9?,10-,11-,12?,13?/m1/s1.
What are the key properties of cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of -0.35, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 56603762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).