heptadecyl (2S)-2-aminopropanoate

C20H41NO2 — CID 122384608

IUPACheptadecyl (2S)-2-aminopropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)N
InChIInChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19(2)21/h19H,3-18,21H2,1-2H3/t19-/m0/s1
InChIKeyZREDVBOVEXTXAG-IBGZPJMESA-N
MW327.55 g/mol
LogP5.75
Rot. Bonds17

About heptadecyl (2S)-2-aminopropanoate

heptadecyl (2S)-2-aminopropanoate (PubChem CID 122384608) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is heptadecyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-2-aminopropanoate
PubChem CID122384608
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Nameheptadecyl (2S)-2-aminopropanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)N
InChIInChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19(2)21/h19H,3-18,21H2,1-2H3/t19-/m0/s1
InChIKeyZREDVBOVEXTXAG-IBGZPJMESA-N
XLogP5.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.75
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

heptyl 2-aminopropanoate
CID 14657662
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
sodium;hexadecyl (2S)-2-aminopropanoate;hydride
CID 174388601
dodecyl (2S)-2-aminopropanoate;oxalic acid
CID 88810980
2-hexoxyethyl 2-aminopropanoate;hydrochloride
CID 74957486
dodecyl 2-amino-3-methylbutanoate
CID 6453804
butyl (2S)-2-aminopropanoate;2-hydroxypropanoic acid
CID 87380952
tetradecyl (2S,3R)-2-amino-3-methylpentanoate
CID 6451751
dodecyl (2S)-2-amino-3-methylpentanoate
CID 88628969
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
nonyl 2-chloropropanoate
CID 527519

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-2-aminopropanoate?
The IUPAC name of heptadecyl (2S)-2-aminopropanoate (CID 122384608) is heptadecyl (2S)-2-aminopropanoate.
What is the SMILES notation for heptadecyl (2S)-2-aminopropanoate?
The canonical SMILES for heptadecyl (2S)-2-aminopropanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)N.
What is the InChIKey of heptadecyl (2S)-2-aminopropanoate?
The InChIKey is ZREDVBOVEXTXAG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22)19(2)21/h19H,3-18,21H2,1-2H3/t19-/m0/s1.
What are the key properties of heptadecyl (2S)-2-aminopropanoate?
heptadecyl (2S)-2-aminopropanoate has a molecular weight of 327.55 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2S)-2-aminopropanoate is sourced from PubChem (CID 122384608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).