heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate

C25H49N3O4 — CID 25264840

IUPACheptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N
InChIInChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-25(31)22(18-19-23(27)29)28-24(30)21(2)26/h21-22H,3-20,26H2,1-2H3,(H2,27,29)(H,28,30)/t21-,22+/m1/s1
InChIKeyNDYSNXFWERMNIQ-YADHBBJMSA-N
MW455.68 g/mol
LogP4.50
Rot. Bonds22

About heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate

heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate (PubChem CID 25264840) has the molecular formula C25H49N3O4 and a molecular weight of 455.68 g/mol. Its IUPAC name is heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate
PubChem CID25264840
Molecular FormulaC25H49N3O4
Molecular Weight455.68 g/mol
Exact Mass455.37
IUPAC Nameheptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N
InChIInChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-25(31)22(18-19-23(27)29)28-24(30)21(2)26/h21-22H,3-20,26H2,1-2H3,(H2,27,29)(H,28,30)/t21-,22+/m1/s1
InChIKeyNDYSNXFWERMNIQ-YADHBBJMSA-N
XLogP4.50
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride
CID 10413852
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl] 5-amino-2-(2-aminopropanoylamino)-5-oxopentanoate
CID 174966771
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;ethane
CID 178159244
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
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
(4S)-5-oxo-4-(tridecanoylamino)-5-tridecoxypentanoic acid
CID 141331797

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate?
The IUPAC name of heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate (CID 25264840) is heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate?
The canonical SMILES for heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N.
What is the InChIKey of heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate?
The InChIKey is NDYSNXFWERMNIQ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-32-25(31)22(18-19-23(27)29)28-24(30)21(2)26/h21-22H,3-20,26H2,1-2H3,(H2,27,29)(H,28,30)/t21-,22+/m1/s1.
What are the key properties of heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate?
heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate has a molecular weight of 455.68 g/mol, XLogP of 4.50, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 25264840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).