tert-butyl (2S)-2-amino-4-chlorobutanoate

C8H16ClNO2 — CID 174394130

IUPACtert-butyl (2S)-2-amino-4-chlorobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCl
InChIInChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,10H2,1-3H3/t6-/m0/s1
InChIKeyNDXKVHMJIMQHTK-LURJTMIESA-N
MW193.67 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl (2S)-2-amino-4-chlorobutanoate

tert-butyl (2S)-2-amino-4-chlorobutanoate (PubChem CID 174394130) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-chlorobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-4-chlorobutanoate
PubChem CID174394130
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nametert-butyl (2S)-2-amino-4-chlorobutanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCl
InChIInChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,10H2,1-3H3/t6-/m0/s1
InChIKeyNDXKVHMJIMQHTK-LURJTMIESA-N
XLogP1.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl (2S)-2-amino-5-methylhex-5-enoate
CID 155170397
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
1-O-tert-butyl 5-O-[(2-methylpropan-2-yl)oxycarbonyl] (2S)-2-aminopentanedioate
CID 122423644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-chlorobutanoate?
The IUPAC name of tert-butyl (2S)-2-amino-4-chlorobutanoate (CID 174394130) is tert-butyl (2S)-2-amino-4-chlorobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-4-chlorobutanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-4-chlorobutanoate is CC(C)(C)OC(=O)[C@@H](N)CCCl.
What is the InChIKey of tert-butyl (2S)-2-amino-4-chlorobutanoate?
The InChIKey is NDXKVHMJIMQHTK-LURJTMIESA-N. The full InChI is InChI=1S/C8H16ClNO2/c1-8(2,3)12-7(11)6(10)4-5-9/h6H,4-5,10H2,1-3H3/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-4-chlorobutanoate?
tert-butyl (2S)-2-amino-4-chlorobutanoate has a molecular weight of 193.67 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-4-chlorobutanoate is sourced from PubChem (CID 174394130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).