(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid

C20H29NO3 — CID 132528630

IUPAC(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
SMILESC=CCCCCCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO3/c1-3-4-5-6-7-8-12-15-19(22)21(2)18(20(23)24)16-17-13-10-9-11-14-17/h3,9-11,13-14,18H,1,4-8,12,15-16H2,2H3,(H,23,24)/t18-/m0/s1
InChIKeyOONANLVMWCIMGL-SFHVURJKSA-N
MW331.46 g/mol
LogP4.06
Rot. Bonds12

About (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid

(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid (PubChem CID 132528630) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
PubChem CID132528630
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid
SMILESC=CCCCCCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H29NO3/c1-3-4-5-6-7-8-12-15-19(22)21(2)18(20(23)24)16-17-13-10-9-11-14-17/h3,9-11,13-14,18H,1,4-8,12,15-16H2,2H3,(H,23,24)/t18-/m0/s1
InChIKeyOONANLVMWCIMGL-SFHVURJKSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-N-methyldec-9-enamide
CID 102203666
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119328123
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
3-phenyl-2-(undec-10-enylamino)propanoic acid
CID 90830081
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
N-(2-phenylethyl)undec-10-enamide
CID 3930064
2-(dihydroxyamino)-3-phenylpropanoic acid;prop-2-enoic acid
CID 174675777
(2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-ynoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 46237578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid (CID 132528630) is (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid is C=CCCCCCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid?
The InChIKey is OONANLVMWCIMGL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-4-5-6-7-8-12-15-19(22)21(2)18(20(23)24)16-17-13-10-9-11-14-17/h3,9-11,13-14,18H,1,4-8,12,15-16H2,2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid?
(2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid has a molecular weight of 331.46 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dec-9-enoyl(methyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 132528630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).