2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid

C13H18ClNO2 — CID 100639003

IUPAC2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)CC(=O)O
InChIInChI=1S/C13H18ClNO2/c1-9(10(2)15(3)8-13(16)17)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyVLAZYBOUZGZREW-ZJUUUORDSA-N
MW255.74 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid

2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid (PubChem CID 100639003) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
PubChem CID100639003
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)CC(=O)O
InChIInChI=1S/C13H18ClNO2/c1-9(10(2)15(3)8-13(16)17)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)/t9-,10+/m1/s1
InChIKeyVLAZYBOUZGZREW-ZJUUUORDSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid
CID 100638991
N-[3-(4-chlorophenyl)butan-2-yl]-N-methyl-2-(methylamino)acetamide
CID 119807690
2-[carboxymethyl(methyl)amino]-2-(4-propan-2-ylphenyl)acetic acid
CID 84748660
4-amino-N-[3-(4-chlorophenyl)butan-2-yl]-N-methylpentanamide
CID 120563545
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982027
2-[carboxymethyl-[1-(4-chlorophenyl)propyl]amino]acetic acid
CID 65065919
4-amino-N-[3-(4-chlorophenyl)butan-2-yl]-N-methylpentanamide;hydrochloride
CID 120563544
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
2-[1-(4-chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65055047
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid (CID 100639003) is 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid is C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)CC(=O)O.
What is the InChIKey of 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid?
The InChIKey is VLAZYBOUZGZREW-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(10(2)15(3)8-13(16)17)11-4-6-12(14)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,16,17)/t9-,10+/m1/s1.
What are the key properties of 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid?
2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid has a molecular weight of 255.74 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-(4-chlorophenyl)butan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 100639003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).