heptadecyl (2S)-2-amino-4-methylpentanoate

C23H47NO2 — CID 54540709

IUPACheptadecyl (2S)-2-amino-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)22(24)20-21(2)3/h21-22H,4-20,24H2,1-3H3/t22-/m0/s1
InChIKeyZCZKBCCHIHJFPW-QFIPXVFZSA-N
MW369.63 g/mol
LogP6.77
Rot. Bonds19

About heptadecyl (2S)-2-amino-4-methylpentanoate

heptadecyl (2S)-2-amino-4-methylpentanoate (PubChem CID 54540709) has the molecular formula C23H47NO2 and a molecular weight of 369.63 g/mol. Its IUPAC name is heptadecyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-2-amino-4-methylpentanoate
PubChem CID54540709
Molecular FormulaC23H47NO2
Molecular Weight369.63 g/mol
Exact Mass369.36
IUPAC Nameheptadecyl (2S)-2-amino-4-methylpentanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)22(24)20-21(2)3/h21-22H,4-20,24H2,1-3H3/t22-/m0/s1
InChIKeyZCZKBCCHIHJFPW-QFIPXVFZSA-N
XLogP6.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.63
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-amino-4-methylpentanoate
CID 87815188
decyl 2-aminobutanoate
CID 5124907
hexyl 2-amino-4-oxopentanoate
CID 87214543
heptyl (2R)-2-aminopentanoate
CID 107565724
dodecyl 2-aminododecanoate
CID 175586127
heptyl 2-aminopentanoate
CID 61302463
4-methylpentyl 2-amino-4-methylpentanoate
CID 61304078
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
ethanesulfonic acid;16-methylheptadecyl (2S)-2-amino-4-methylpentanoate
CID 175842395

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of heptadecyl (2S)-2-amino-4-methylpentanoate (CID 54540709) is heptadecyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for heptadecyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for heptadecyl (2S)-2-amino-4-methylpentanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of heptadecyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is ZCZKBCCHIHJFPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-23(25)22(24)20-21(2)3/h21-22H,4-20,24H2,1-3H3/t22-/m0/s1.
What are the key properties of heptadecyl (2S)-2-amino-4-methylpentanoate?
heptadecyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 369.63 g/mol, XLogP of 6.77, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 54540709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).