(2S)-2-(hexoxycarbonylamino)propanoic acid

C10H19NO4 — CID 139881168

IUPAC(2S)-2-(hexoxycarbonylamino)propanoic acid
SMILESCCCCCCOC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-7-15-10(14)11-8(2)9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeyQIVWUGMQGYAWKC-QMMMGPOBSA-N
MW217.26 g/mol
LogP1.77
Rot. Bonds7

About (2S)-2-(hexoxycarbonylamino)propanoic acid

(2S)-2-(hexoxycarbonylamino)propanoic acid (PubChem CID 139881168) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is (2S)-2-(hexoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexoxycarbonylamino)propanoic acid
PubChem CID139881168
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name(2S)-2-(hexoxycarbonylamino)propanoic acid
SMILESCCCCCCOC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H19NO4/c1-3-4-5-6-7-15-10(14)11-8(2)9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1
InChIKeyQIVWUGMQGYAWKC-QMMMGPOBSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
dodecoxycarbonylcarbamic acid
CID 19778443
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(hexoxycarbonylamino)propanoic acid (CID 139881168) is (2S)-2-(hexoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(hexoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(hexoxycarbonylamino)propanoic acid is CCCCCCOC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(hexoxycarbonylamino)propanoic acid?
The InChIKey is QIVWUGMQGYAWKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-4-5-6-7-15-10(14)11-8(2)9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-(hexoxycarbonylamino)propanoic acid?
(2S)-2-(hexoxycarbonylamino)propanoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexoxycarbonylamino)propanoic acid is sourced from PubChem (CID 139881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).