butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate

C21H40N2O4 — CID 174830335

IUPACbutyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCCCC
InChIInChI=1S/C21H40N2O4/c1-3-5-7-8-9-10-11-12-13-14-20(25)23-18(15-16-19(22)24)21(26)27-17-6-4-2/h18H,3-17H2,1-2H3,(H2,22,24)(H,23,25)/t18-/m0/s1
InChIKeyYDVWCVYDTQCROG-SFHVURJKSA-N
MW384.56 g/mol
LogP4.00
Rot. Bonds18

About butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate

butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate (PubChem CID 174830335) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebutyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
PubChem CID174830335
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Namebutyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCCCC
InChIInChI=1S/C21H40N2O4/c1-3-5-7-8-9-10-11-12-13-14-20(25)23-18(15-16-19(22)24)21(26)27-17-6-4-2/h18H,3-17H2,1-2H3,(H2,22,24)(H,23,25)/t18-/m0/s1
InChIKeyYDVWCVYDTQCROG-SFHVURJKSA-N
XLogP4.00
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate?
The IUPAC name of butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate (CID 174830335) is butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate.
What is the SMILES notation for butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate?
The canonical SMILES for butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate is CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate?
The InChIKey is YDVWCVYDTQCROG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-3-5-7-8-9-10-11-12-13-14-20(25)23-18(15-16-19(22)24)21(26)27-17-6-4-2/h18H,3-17H2,1-2H3,(H2,22,24)(H,23,25)/t18-/m0/s1.
What are the key properties of butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate?
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate has a molecular weight of 384.56 g/mol, XLogP of 4.00, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate is sourced from PubChem (CID 174830335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).