(2S)-2-(prop-2-ynoylamino)hexanoic acid

C9H13NO3 — CID 107144636

IUPAC(2S)-2-(prop-2-ynoylamino)hexanoic acid
SMILESC#CC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-6-7(9(12)13)10-8(11)4-2/h2,7H,3,5-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPQDAZMZRIGILRC-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.38
Rot. Bonds5

About (2S)-2-(prop-2-ynoylamino)hexanoic acid

(2S)-2-(prop-2-ynoylamino)hexanoic acid (PubChem CID 107144636) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-(prop-2-ynoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-ynoylamino)hexanoic acid
PubChem CID107144636
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(2S)-2-(prop-2-ynoylamino)hexanoic acid
SMILESC#CC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-6-7(9(12)13)10-8(11)4-2/h2,7H,3,5-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyPQDAZMZRIGILRC-ZETCQYMHSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.38
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

(2R)-2-(prop-2-ynoylamino)pentanoic acid
CID 93252070
(2S)-2-(but-2-ynoylamino)hexanoic acid
CID 107987026
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
CID 107145224
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-2-(prop-2-ynoylamino)-3-sulfanylpropanoic acid
CID 139939157
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-acetamidotetracosanoic acid
CID 13224380
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-ynoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(prop-2-ynoylamino)hexanoic acid (CID 107144636) is (2S)-2-(prop-2-ynoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-ynoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(prop-2-ynoylamino)hexanoic acid is C#CC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-ynoylamino)hexanoic acid?
The InChIKey is PQDAZMZRIGILRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-5-6-7(9(12)13)10-8(11)4-2/h2,7H,3,5-6H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(prop-2-ynoylamino)hexanoic acid?
(2S)-2-(prop-2-ynoylamino)hexanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-ynoylamino)hexanoic acid is sourced from PubChem (CID 107144636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).