(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid

C9H16N2O2 — CID 175456295

IUPAC(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
SMILESC#CCC(CCCN)[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-2-4-7(5-3-6-10)8(11)9(12)13/h1,7-8H,3-6,10-11H2,(H,12,13)/t7?,8-/m0/s1
InChIKeyURMVSWHNRKPHFG-MQWKRIRWSA-N
MW184.24 g/mol
LogP-0.22
Rot. Bonds6

About (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid

(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid (PubChem CID 175456295) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
PubChem CID175456295
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid
SMILESC#CCC(CCCN)[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-2-4-7(5-3-6-10)8(11)9(12)13/h1,7-8H,3-6,10-11H2,(H,12,13)/t7?,8-/m0/s1
InChIKeyURMVSWHNRKPHFG-MQWKRIRWSA-N
XLogP-0.22
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hept-6-yne-1,4-diamine
CID 174445118
(2S,3S)-2,6-diamino-3-methylhexanoic acid
CID 147560820
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
zinc 2,5-diaminopentanoic acid
CID 56838280
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
2-aminopent-4-ynoic acid;hydrochloride
CID 53229946
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
2,5-diaminopentanoic acid;isocyanic acid
CID 88836930

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid?
The IUPAC name of (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid (CID 175456295) is (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid is C#CCC(CCCN)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid?
The InChIKey is URMVSWHNRKPHFG-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-4-7(5-3-6-10)8(11)9(12)13/h1,7-8H,3-6,10-11H2,(H,12,13)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid?
(2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid has a molecular weight of 184.24 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-aminopropyl)hex-5-ynoic acid is sourced from PubChem (CID 175456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).