[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate

C21H40N2O4 — CID 53356916

IUPAC[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate
SMILESCCCCC(CCC)C(CC)(CCCC)C(=O)OC(=O)[C@H](N)CCC(N)=O
InChIInChI=1S/C21H40N2O4/c1-5-9-12-16(11-7-3)21(8-4,15-10-6-2)20(26)27-19(25)17(22)13-14-18(23)24/h16-17H,5-15,22H2,1-4H3,(H2,23,24)/t16?,17-,21?/m1/s1
InChIKeyFPMPMBCCMRPNKB-BQIYRTECSA-N
MW384.56 g/mol
LogP3.84
Rot. Bonds15

About [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate

[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate (PubChem CID 53356916) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate.

Molecular Properties

Compound Name[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate
PubChem CID53356916
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate
SMILESCCCCC(CCC)C(CC)(CCCC)C(=O)OC(=O)[C@H](N)CCC(N)=O
InChIInChI=1S/C21H40N2O4/c1-5-9-12-16(11-7-3)21(8-4,15-10-6-2)20(26)27-19(25)17(22)13-14-18(23)24/h16-17H,5-15,22H2,1-4H3,(H2,23,24)/t16?,17-,21?/m1/s1
InChIKeyFPMPMBCCMRPNKB-BQIYRTECSA-N
XLogP3.84
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate with MolForge

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Related Compounds

silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2,3-tributylheptanethioic S-acid
CID 87744554
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
2-hydroxypropanoyl (2S)-2,5-diamino-5-oxopentanoate
CID 87119141
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554
(2,5-diamino-5-oxopentanoyl) octadecaneperoxoate
CID 176651544
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
CID 138683541

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate?
The IUPAC name of [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate (CID 53356916) is [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate.
What is the SMILES notation for [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate?
The canonical SMILES for [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate is CCCCC(CCC)C(CC)(CCCC)C(=O)OC(=O)[C@H](N)CCC(N)=O.
What is the InChIKey of [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate?
The InChIKey is FPMPMBCCMRPNKB-BQIYRTECSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-5-9-12-16(11-7-3)21(8-4,15-10-6-2)20(26)27-19(25)17(22)13-14-18(23)24/h16-17H,5-15,22H2,1-4H3,(H2,23,24)/t16?,17-,21?/m1/s1.
What are the key properties of [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate?
[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate has a molecular weight of 384.56 g/mol, XLogP of 3.84, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate is sourced from PubChem (CID 53356916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).