(2S)-2-amino-2-carbamimidoylhexanoic acid

C7H15N3O2 — CID 91503247

IUPAC(2S)-2-amino-2-carbamimidoylhexanoic acid
SMILES[H]/N=C(\N)[C@@](N)(CCCC)C(=O)O
InChIInChI=1S/C7H15N3O2/c1-2-3-4-7(10,5(8)9)6(11)12/h2-4,10H2,1H3,(H3,8,9)(H,11,12)/t7-/m0/s1
InChIKeyDKSWHDFBMJQEDA-ZETCQYMHSA-N
MW173.22 g/mol
LogP-0.11
Rot. Bonds5

About (2S)-2-amino-2-carbamimidoylhexanoic acid

(2S)-2-amino-2-carbamimidoylhexanoic acid (PubChem CID 91503247) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is (2S)-2-amino-2-carbamimidoylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-carbamimidoylhexanoic acid
PubChem CID91503247
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Name(2S)-2-amino-2-carbamimidoylhexanoic acid
SMILES[H]/N=C(\N)[C@@](N)(CCCC)C(=O)O
InChIInChI=1S/C7H15N3O2/c1-2-3-4-7(10,5(8)9)6(11)12/h2-4,10H2,1H3,(H3,8,9)(H,11,12)/t7-/m0/s1
InChIKeyDKSWHDFBMJQEDA-ZETCQYMHSA-N
XLogP-0.11
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.11
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

2,3-diamino-2-(aminomethyl)-3-iminopropanoic acid
CID 123261205
2,2-dimethyloctanimidamide
CID 58158153
2,3-diamino-2-benzyl-3-iminopropanoic acid;hydrochloride
CID 140515646
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-amino-2-(3-amino-3-oxopropyl)-3-oxoicosanoic acid
CID 19421297
N-[(2R)-2,3-diamino-2-benzyl-3-iminopropanoyl]dodecanamide
CID 22875389
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
2-butyl-2-methylhexanoic acid
CID 15930803
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-carbamimidoylhexanoic acid?
The IUPAC name of (2S)-2-amino-2-carbamimidoylhexanoic acid (CID 91503247) is (2S)-2-amino-2-carbamimidoylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-2-carbamimidoylhexanoic acid?
The canonical SMILES for (2S)-2-amino-2-carbamimidoylhexanoic acid is [H]/N=C(\N)[C@@](N)(CCCC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-carbamimidoylhexanoic acid?
The InChIKey is DKSWHDFBMJQEDA-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-2-3-4-7(10,5(8)9)6(11)12/h2-4,10H2,1H3,(H3,8,9)(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-2-carbamimidoylhexanoic acid?
(2S)-2-amino-2-carbamimidoylhexanoic acid has a molecular weight of 173.22 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-carbamimidoylhexanoic acid is sourced from PubChem (CID 91503247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).