(3S)-3-amino-4-hexoxy-4-oxobutanoate

C10H18NO4- — CID 71371334

IUPAC(3S)-3-amino-4-hexoxy-4-oxobutanoate
SMILESCCCCCCOC(=O)[C@@H](N)CC(=O)[O-]
InChIInChI=1S/C10H19NO4/c1-2-3-4-5-6-15-10(14)8(11)7-9(12)13/h8H,2-7,11H2,1H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIYOOJCUQVBAZIT-QMMMGPOBSA-M
MW216.26 g/mol
LogP-0.42
Rot. Bonds8

About (3S)-3-amino-4-hexoxy-4-oxobutanoate

(3S)-3-amino-4-hexoxy-4-oxobutanoate (PubChem CID 71371334) has the molecular formula C10H18NO4- and a molecular weight of 216.26 g/mol. Its IUPAC name is (3S)-3-amino-4-hexoxy-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-amino-4-hexoxy-4-oxobutanoate
PubChem CID71371334
Molecular FormulaC10H18NO4-
Molecular Weight216.26 g/mol
Exact Mass216.12
IUPAC Name(3S)-3-amino-4-hexoxy-4-oxobutanoate
SMILESCCCCCCOC(=O)[C@@H](N)CC(=O)[O-]
InChIInChI=1S/C10H19NO4/c1-2-3-4-5-6-15-10(14)8(11)7-9(12)13/h8H,2-7,11H2,1H3,(H,12,13)/p-1/t8-/m0/s1
InChIKeyIYOOJCUQVBAZIT-QMMMGPOBSA-M
XLogP-0.42
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-amino-4-oxopentanoate
CID 87214543
hexadecyl (2S)-2-aminohexanoate
CID 10808138
dodecyl 2-aminododecanoate
CID 175586127
pentyl 2-amino-4-oxopentanoate
CID 154083571
sodium 4-amino-5-oxo-5-tetradecoxypentanoate
CID 23707988
decyl 2-aminobutanoate
CID 5124907
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-hexoxy-4-oxobutanoate?
The IUPAC name of (3S)-3-amino-4-hexoxy-4-oxobutanoate (CID 71371334) is (3S)-3-amino-4-hexoxy-4-oxobutanoate.
What is the SMILES notation for (3S)-3-amino-4-hexoxy-4-oxobutanoate?
The canonical SMILES for (3S)-3-amino-4-hexoxy-4-oxobutanoate is CCCCCCOC(=O)[C@@H](N)CC(=O)[O-].
What is the InChIKey of (3S)-3-amino-4-hexoxy-4-oxobutanoate?
The InChIKey is IYOOJCUQVBAZIT-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H19NO4/c1-2-3-4-5-6-15-10(14)8(11)7-9(12)13/h8H,2-7,11H2,1H3,(H,12,13)/p-1/t8-/m0/s1.
What are the key properties of (3S)-3-amino-4-hexoxy-4-oxobutanoate?
(3S)-3-amino-4-hexoxy-4-oxobutanoate has a molecular weight of 216.26 g/mol, XLogP of -0.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-hexoxy-4-oxobutanoate is sourced from PubChem (CID 71371334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).