(2S)-2,6-diamino-5-chlorohexanoic acid

C6H13ClN2O2 — CID 87151672

IUPAC(2S)-2,6-diamino-5-chlorohexanoic acid
SMILESNCC(Cl)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H13ClN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4?,5-/m0/s1
InChIKeyRLROUWLMRSSOCK-AKGZTFGVSA-N
MW180.64 g/mol
LogP-0.26
Rot. Bonds5

About (2S)-2,6-diamino-5-chlorohexanoic acid

(2S)-2,6-diamino-5-chlorohexanoic acid (PubChem CID 87151672) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (2S)-2,6-diamino-5-chlorohexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-5-chlorohexanoic acid
PubChem CID87151672
Molecular FormulaC6H13ClN2O2
Molecular Weight180.64 g/mol
Exact Mass180.07
IUPAC Name(2S)-2,6-diamino-5-chlorohexanoic acid
SMILESNCC(Cl)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H13ClN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4?,5-/m0/s1
InChIKeyRLROUWLMRSSOCK-AKGZTFGVSA-N
XLogP-0.26
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399
(2S)-2,6-diamino-5-deuteriooxyhexanoic acid
CID 57084949
2,4-diaminobutanoic acid
CID 158725018
2,3-diaminopropanoic acid
CID 160927094
2-amino-6-chlorohexanoic acid
CID 14059993
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2S,4S)-2-amino-4-deuterio-4-hydroxybutanoic acid
CID 165359351
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-5-chlorohexanoic acid?
The IUPAC name of (2S)-2,6-diamino-5-chlorohexanoic acid (CID 87151672) is (2S)-2,6-diamino-5-chlorohexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-5-chlorohexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-5-chlorohexanoic acid is NCC(Cl)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-5-chlorohexanoic acid?
The InChIKey is RLROUWLMRSSOCK-AKGZTFGVSA-N. The full InChI is InChI=1S/C6H13ClN2O2/c7-4(3-8)1-2-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/t4?,5-/m0/s1.
What are the key properties of (2S)-2,6-diamino-5-chlorohexanoic acid?
(2S)-2,6-diamino-5-chlorohexanoic acid has a molecular weight of 180.64 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-5-chlorohexanoic acid is sourced from PubChem (CID 87151672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).