(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid

C17H30N2O4 — CID 90241030

IUPAC(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCC=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-3-4-5-6-7-8-9-10-13(2)16(21)19-14(17(22)23)11-12-15(18)20/h10,14H,3-9,11-12H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyFXFHLAYUHZIRFN-AWEZNQCLSA-N
MW326.44 g/mol
LogP2.52
Rot. Bonds13

About (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid (PubChem CID 90241030) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid
PubChem CID90241030
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCC=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-3-4-5-6-7-8-9-10-13(2)16(21)19-14(17(22)23)11-12-15(18)20/h10,14H,3-9,11-12H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyFXFHLAYUHZIRFN-AWEZNQCLSA-N
XLogP2.52
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[[(E)-2-methylhex-2-enoyl]amino]-5-oxopentanoic acid
CID 90240667
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
CID 175770301
CID 175770301
5-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[[5-[[4-[[4-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284939
5-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[[5-[[4-[[5-[(5-amino-1-methoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 177284964

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid (CID 90241030) is (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid is CCCCCCCCC=C(C)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid?
The InChIKey is FXFHLAYUHZIRFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-3-4-5-6-7-8-9-10-13(2)16(21)19-14(17(22)23)11-12-15(18)20/h10,14H,3-9,11-12H2,1-2H3,(H2,18,20)(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid has a molecular weight of 326.44 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(2-methylundec-2-enoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 90241030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).