(2S)-2-aminohept-4-ynoic acid

C7H11NO2 — CID 129155198

IUPAC(2S)-2-aminohept-4-ynoic acid
SMILESCCC#CC[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2,5,8H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyJKEFFUAJUGJFKH-LURJTMIESA-N
MW141.17 g/mol
LogP0.20
Rot. Bonds2

About (2S)-2-aminohept-4-ynoic acid

(2S)-2-aminohept-4-ynoic acid (PubChem CID 129155198) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2S)-2-aminohept-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-aminohept-4-ynoic acid
PubChem CID129155198
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2S)-2-aminohept-4-ynoic acid
SMILESCCC#CC[C@H](N)C(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2,5,8H2,1H3,(H,9,10)/t6-/m0/s1
InChIKeyJKEFFUAJUGJFKH-LURJTMIESA-N
XLogP0.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,7-diamino-7-sulfanylidenehept-4-ynoic acid
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aluminum 2-aminobutanoic acid
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2-aminopent-4-ynoic acid;hydrochloride
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2-amino-6-[(1-amino-2-fluoroethylidene)amino]hex-4-ynoic acid
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(2R)-2-(15N)azanyl(313C)pentanoic acid
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(2R)-2-amino(311C)pentanoic acid
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(2S)-2-amino-3-[(2R,3R)-3-methylthiiran-2-yl]propanoic acid
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(2S)-2,4-diamino-4-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminohept-4-ynoic acid?
The IUPAC name of (2S)-2-aminohept-4-ynoic acid (CID 129155198) is (2S)-2-aminohept-4-ynoic acid.
What is the SMILES notation for (2S)-2-aminohept-4-ynoic acid?
The canonical SMILES for (2S)-2-aminohept-4-ynoic acid is CCC#CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminohept-4-ynoic acid?
The InChIKey is JKEFFUAJUGJFKH-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2,5,8H2,1H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-aminohept-4-ynoic acid?
(2S)-2-aminohept-4-ynoic acid has a molecular weight of 141.17 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminohept-4-ynoic acid is sourced from PubChem (CID 129155198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).