(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid

C20H37NO3 — CID 156858036

IUPAC(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
SMILESC=CCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H37NO3/c1-5-7-9-10-12-14-17(13-11-8-6-2)19(22)21-18(20(23)24)15-16(3)4/h6,16-18H,2,5,7-15H2,1,3-4H3,(H,21,22)(H,23,24)/t17?,18-/m0/s1
InChIKeySFBJMBINNKNXDG-ZVAWYAOSSA-N
MW339.52 g/mol
LogP4.93
Rot. Bonds15

About (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid

(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid (PubChem CID 156858036) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
PubChem CID156858036
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
SMILESC=CCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H37NO3/c1-5-7-9-10-12-14-17(13-11-8-6-2)19(22)21-18(20(23)24)15-16(3)4/h6,16-18H,2,5,7-15H2,1,3-4H3,(H,21,22)(H,23,24)/t17?,18-/m0/s1
InChIKeySFBJMBINNKNXDG-ZVAWYAOSSA-N
XLogP4.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic 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

methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
CID 101146041
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
CID 156858122
2-pentyldec-9-enoic acid
CID 175975601
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
2,4-dimethyl-N-pentadecan-8-ylpentanamide
CID 135127559
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722
(2S)-2-(2-decyltetracosanoylamino)pentanedioic acid
CID 54766515
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid (CID 156858036) is (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid is C=CCCCC(CCCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid?
The InChIKey is SFBJMBINNKNXDG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H37NO3/c1-5-7-9-10-12-14-17(13-11-8-6-2)19(22)21-18(20(23)24)15-16(3)4/h6,16-18H,2,5,7-15H2,1,3-4H3,(H,21,22)(H,23,24)/t17?,18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid?
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid has a molecular weight of 339.52 g/mol, XLogP of 4.93, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid is sourced from PubChem (CID 156858036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).