(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

C13H26N4O3 — CID 24876038

IUPAC(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@H](N)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C13H26N4O3/c1-3-6(4-2)10(14)9-8(17-13(15)16)5-7(11(9)18)12(19)20/h6-11,18H,3-5,14H2,1-2H3,(H,19,20)(H4,15,16,17)/t7-,8+,9+,10-,11+/m0/s1
InChIKeyZFBIVTNZVJRCKE-UNQZSWDGSA-N
MW286.38 g/mol
LogP-0.53
Rot. Bonds6

About (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (PubChem CID 24876038) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
PubChem CID24876038
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Name(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
SMILESCCC(CC)[C@H](N)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
InChIInChI=1S/C13H26N4O3/c1-3-6(4-2)10(14)9-8(17-13(15)16)5-7(11(9)18)12(19)20/h6-11,18H,3-5,14H2,1-2H3,(H,19,20)(H4,15,16,17)/t7-,8+,9+,10-,11+/m0/s1
InChIKeyZFBIVTNZVJRCKE-UNQZSWDGSA-N
XLogP-0.53
TPSA147.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 5-0.53
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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Related Compounds

(1R,2R,3R,4S)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 15954391
cis-(3S,4R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 56603762
(3R)-3-(1-acetamido-2-ethylbutyl)-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 129317861
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;trihydrate
CID 11954371
(1S,2S,3S,4R)-3-[(3S)-6-amino-4-ethyl-2-oxohexan-3-yl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 174580183
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-aminoacetic acid
CID 24875852
4-(diaminomethylideneamino)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
CID 123669819
(1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 24876130
methyl (1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 73012103
ethyl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate
CID 165178809
(1S,2S,3S,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-(ethylcarbamoyloxy)cyclopentane-1-carboxylic acid
CID 160633337
propan-2-yl (1S,2S,3S,4R)-3-[(1S)-1-acetamido-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 165178810

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid (CID 24876038) is (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is CCC(CC)[C@H](N)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N.
What is the InChIKey of (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is ZFBIVTNZVJRCKE-UNQZSWDGSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-3-6(4-2)10(14)9-8(17-13(15)16)5-7(11(9)18)12(19)20/h6-11,18H,3-5,14H2,1-2H3,(H,19,20)(H4,15,16,17)/t7-,8+,9+,10-,11+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(1S)-1-amino-2-ethylbutyl]-4-(diaminomethylideneamino)-2-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 24876038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).