(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate

C23H28ClNO8 — CID 159746708

IUPAC(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate
SMILESCOC(=O)C[C@@H](C(=O)O)c1ccccc1C.COC(=O)Cl.Cc1ccccc1[C@@H](N)C(=O)O
InChIInChI=1S/C12H14O4.C9H11NO2.C2H3ClO2/c1-8-5-3-4-6-9(8)10(12(14)15)7-11(13)16-2;1-6-4-2-3-5-7(6)8(10)9(11)12;1-5-2(3)4/h3-6,10H,7H2,1-2H3,(H,14,15);2-5,8H,10H2,1H3,(H,11,12);1H3/t10-;8-;/m11./s1
InChIKeyNDCYWOXMYQZXSZ-VIVUCUBUSA-N
MW481.93 g/mol
LogP3.80
Rot. Bonds6

About (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate

(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate (PubChem CID 159746708) has the molecular formula C23H28ClNO8 and a molecular weight of 481.93 g/mol. Its IUPAC name is (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate.

Molecular Properties

Compound Name(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate
PubChem CID159746708
Molecular FormulaC23H28ClNO8
Molecular Weight481.93 g/mol
Exact Mass481.15
IUPAC Name(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate
SMILESCOC(=O)C[C@@H](C(=O)O)c1ccccc1C.COC(=O)Cl.Cc1ccccc1[C@@H](N)C(=O)O
InChIInChI=1S/C12H14O4.C9H11NO2.C2H3ClO2/c1-8-5-3-4-6-9(8)10(12(14)15)7-11(13)16-2;1-6-4-2-3-5-7(6)8(10)9(11)12;1-5-2(3)4/h3-6,10H,7H2,1-2H3,(H,14,15);2-5,8H,10H2,1H3,(H,11,12);1H3/t10-;8-;/m11./s1
InChIKeyNDCYWOXMYQZXSZ-VIVUCUBUSA-N
XLogP3.80
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
4-(dimethylamino)-2-(2-methylphenyl)-4-oxobutanoic acid
CID 82129376
2-amino-2-(2-methoxy-3-methylphenyl)acetic acid
CID 82400552
ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
1-amino-1-(2-methylphenyl)propan-2-one
CID 55295097
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
2-amino-2-(2-amino-3-methylphenyl)acetic acid
CID 55282841
(2R)-2-(methoxycarbonylamino)-2-(2-methylphenyl)acetic acid
CID 67681824

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate?
The IUPAC name of (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate (CID 159746708) is (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate.
What is the SMILES notation for (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate?
The canonical SMILES for (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate is COC(=O)C[C@@H](C(=O)O)c1ccccc1C.COC(=O)Cl.Cc1ccccc1[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate?
The InChIKey is NDCYWOXMYQZXSZ-VIVUCUBUSA-N. The full InChI is InChI=1S/C12H14O4.C9H11NO2.C2H3ClO2/c1-8-5-3-4-6-9(8)10(12(14)15)7-11(13)16-2;1-6-4-2-3-5-7(6)8(10)9(11)12;1-5-2(3)4/h3-6,10H,7H2,1-2H3,(H,14,15);2-5,8H,10H2,1H3,(H,11,12);1H3/t10-;8-;/m11./s1.
What are the key properties of (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate?
(2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate has a molecular weight of 481.93 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(2-methylphenyl)acetic acid;(2R)-4-methoxy-2-(2-methylphenyl)-4-oxobutanoic acid;methyl carbonochloridate is sourced from PubChem (CID 159746708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).