(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid

C14H23NO3 — CID 139251442

IUPAC(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
SMILESC#CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h1,11-12H,5-10H2,2-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeySWPPVSOAIJBJKA-LBPRGKRZSA-N
MW253.34 g/mol
LogP2.19
Rot. Bonds9

About (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid

(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid (PubChem CID 139251442) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
PubChem CID139251442
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
SMILESC#CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h1,11-12H,5-10H2,2-3H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeySWPPVSOAIJBJKA-LBPRGKRZSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
CID 138523569
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoic acid
CID 118184263
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 102178838

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid (CID 139251442) is (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid is C#CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid?
The InChIKey is SWPPVSOAIJBJKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h1,11-12H,5-10H2,2-3H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid?
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid is sourced from PubChem (CID 139251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).