(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

C14H24N4O3 — CID 141315781

IUPAC(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
SMILESCCC[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C14H24N4O3/c1-3-4-11(17-8(2)19)10-6-5-9(13(20)21)7-12(10)18-14(15)16/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m1/s1
InChIKeyPENZRMVXQVFPBF-WOPDTQHZSA-N
MW296.37 g/mol
LogP0.35
Rot. Bonds6

About (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid

(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (PubChem CID 141315781) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
PubChem CID141315781
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid
SMILESCCC[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N=C(N)N
InChIInChI=1S/C14H24N4O3/c1-3-4-11(17-8(2)19)10-6-5-9(13(20)21)7-12(10)18-14(15)16/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m1/s1
InChIKeyPENZRMVXQVFPBF-WOPDTQHZSA-N
XLogP0.35
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(1-acetamido-2-ethyl-butyl)-4-guanidino-cyclopentene-1-carboxylic acid
CID 9904782
Peramivir Impurity 29 TFA salt
CID 176482401
(3R,4R)-3-(1-acetamido-2-ethylbutyl)-4-aminocyclopentene-1-carboxylic acid
CID 9795382
3-(1-Acetamido-2-ethylbutyl)-4-aminocyclopentene-1-carboxylic acid
CID 18538087
3-(1-Acetamido-2-ethylbutyl)-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid
CID 18538131
(3R,4R)-3-((S)-1-acetamido-2-ethylbutyl)-4-aminocyclopent-1-enecarboxylic acid
CID 20586282
(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid
CID 20586283
(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-[[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonylamino]methylideneamino]cyclopentene-1-carboxylic acid
CID 20586284
actinium;[1-[(1S,5R)-3-carboxy-5-(diaminomethylideneamino)cyclopent-2-en-1-yl]-2-ethylbutyl]azanide
CID 59063044
3-(3-Acetamido-2-ethylbutyl)-4-aminocyclopentene-1-carboxylic acid;hydrochloride
CID 69969550
(3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(hydrazinylmethylideneamino)cyclopentene-1-carboxylic acid;hydrochloride
CID 70028972
3-(1-Acetamido-2-ethylbutyl)-4-aminocyclopentene-1-carboxylic acid;hydrochloride
CID 70029419

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid (CID 141315781) is (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is CCC[C@H](NC(C)=O)[C@H]1CC=C(C(=O)O)C[C@@H]1N=C(N)N.
What is the InChIKey of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
The InChIKey is PENZRMVXQVFPBF-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-3-4-11(17-8(2)19)10-6-5-9(13(20)21)7-12(10)18-14(15)16/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m1/s1.
What are the key properties of (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid?
(4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(1S)-1-acetamidobutyl]-5-(diaminomethylideneamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 141315781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).