heptadecyl (2S)-2-(butoxycarbonylamino)propanoate

C25H49NO4 — CID 20837023

IUPACheptadecyl (2S)-2-(butoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCCCC
InChIInChI=1S/C25H49NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23(3)26-25(28)30-21-7-5-2/h23H,4-22H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyBXQDKVWRHUJVPZ-QHCPKHFHSA-N
MW427.67 g/mol
LogP7.32
Rot. Bonds21

About heptadecyl (2S)-2-(butoxycarbonylamino)propanoate

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate (PubChem CID 20837023) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is heptadecyl (2S)-2-(butoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-2-(butoxycarbonylamino)propanoate
PubChem CID20837023
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Nameheptadecyl (2S)-2-(butoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCCCC
InChIInChI=1S/C25H49NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23(3)26-25(28)30-21-7-5-2/h23H,4-22H2,1-3H3,(H,26,28)/t23-/m0/s1
InChIKeyBXQDKVWRHUJVPZ-QHCPKHFHSA-N
XLogP7.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
hexyl 2-(pentanoylamino)propanoate
CID 6420522
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-2-(butoxycarbonylamino)propanoate?
The IUPAC name of heptadecyl (2S)-2-(butoxycarbonylamino)propanoate (CID 20837023) is heptadecyl (2S)-2-(butoxycarbonylamino)propanoate.
What is the SMILES notation for heptadecyl (2S)-2-(butoxycarbonylamino)propanoate?
The canonical SMILES for heptadecyl (2S)-2-(butoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCCCC.
What is the InChIKey of heptadecyl (2S)-2-(butoxycarbonylamino)propanoate?
The InChIKey is BXQDKVWRHUJVPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H49NO4/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24(27)23(3)26-25(28)30-21-7-5-2/h23H,4-22H2,1-3H3,(H,26,28)/t23-/m0/s1.
What are the key properties of heptadecyl (2S)-2-(butoxycarbonylamino)propanoate?
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate has a molecular weight of 427.67 g/mol, XLogP of 7.32, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2S)-2-(butoxycarbonylamino)propanoate is sourced from PubChem (CID 20837023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).