(2S)-2-(3-methyldecan-4-ylamino)propanoic acid

C14H29NO2 — CID 158660459

IUPAC(2S)-2-(3-methyldecan-4-ylamino)propanoic acid
SMILESCCCCCCC(N[C@@H](C)C(=O)O)C(C)CC
InChIInChI=1S/C14H29NO2/c1-5-7-8-9-10-13(11(3)6-2)15-12(4)14(16)17/h11-13,15H,5-10H2,1-4H3,(H,16,17)/t11?,12-,13?/m0/s1
InChIKeyICRQADVXKCOEGL-CPCZMJQVSA-N
MW243.39 g/mol
LogP3.43
Rot. Bonds10

About (2S)-2-(3-methyldecan-4-ylamino)propanoic acid

(2S)-2-(3-methyldecan-4-ylamino)propanoic acid (PubChem CID 158660459) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-2-(3-methyldecan-4-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyldecan-4-ylamino)propanoic acid
PubChem CID158660459
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S)-2-(3-methyldecan-4-ylamino)propanoic acid
SMILESCCCCCCC(N[C@@H](C)C(=O)O)C(C)CC
InChIInChI=1S/C14H29NO2/c1-5-7-8-9-10-13(11(3)6-2)15-12(4)14(16)17/h11-13,15H,5-10H2,1-4H3,(H,16,17)/t11?,12-,13?/m0/s1
InChIKeyICRQADVXKCOEGL-CPCZMJQVSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-methyldecan-4-ylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(nonan-2-ylamino)propanoic acid
CID 61499682
2-butan-2-ylpentadecanoic acid
CID 87442316
3-methyl-N-propylhexadecan-4-amine
CID 63717053
2-[[(2R)-1-ethoxy-3-[(2S)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 88669784
(2S)-2-[[(2R)-1-ethoxy-3-[(2R)-1-ethoxy-1-oxoheptan-2-yl]sulfanyl-1-oxopropan-2-yl]amino]propanoic acid
CID 56624994
2-(2-methylundecanoylamino)propanoic acid
CID 89211024
2-(1-carboxyethylamino)-3-methylpentanoic acid
CID 155253575
2-nonadecan-2-ylpropanedioic acid
CID 22179077
1-methoxy-N-(1-methoxyethyl)ethanamine;2-undecylpropanedioic acid
CID 87299443
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
heptane;2-methylheptadecanoic acid
CID 175511035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyldecan-4-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-methyldecan-4-ylamino)propanoic acid (CID 158660459) is (2S)-2-(3-methyldecan-4-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-methyldecan-4-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-methyldecan-4-ylamino)propanoic acid is CCCCCCC(N[C@@H](C)C(=O)O)C(C)CC.
What is the InChIKey of (2S)-2-(3-methyldecan-4-ylamino)propanoic acid?
The InChIKey is ICRQADVXKCOEGL-CPCZMJQVSA-N. The full InChI is InChI=1S/C14H29NO2/c1-5-7-8-9-10-13(11(3)6-2)15-12(4)14(16)17/h11-13,15H,5-10H2,1-4H3,(H,16,17)/t11?,12-,13?/m0/s1.
What are the key properties of (2S)-2-(3-methyldecan-4-ylamino)propanoic acid?
(2S)-2-(3-methyldecan-4-ylamino)propanoic acid has a molecular weight of 243.39 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyldecan-4-ylamino)propanoic acid is sourced from PubChem (CID 158660459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).