(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid

C21H40N2O4 — CID 52922071

IUPAC(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyKCXYSRAVPMMHKU-SFHVURJKSA-N
MW384.56 g/mol
LogP4.30
Rot. Bonds19

About (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 52922071) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID52922071
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
InChIKeyKCXYSRAVPMMHKU-SFHVURJKSA-N
XLogP4.30
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
CID 175770301
CID 175770301
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 52922071) is (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is KCXYSRAVPMMHKU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 384.56 g/mol, XLogP of 4.30, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 52922071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).