(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid

C12H14ClNO4 — CID 10880215

IUPAC(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
SMILESN[C@H](C[C@H](Cc1ccccc1Cl)C(=O)O)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyRXBYSOOCBXEQKT-WCBMZHEXSA-N
MW271.70 g/mol
LogP1.39
Rot. Bonds6

About (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid

(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid (PubChem CID 10880215) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
PubChem CID10880215
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid
SMILESN[C@H](C[C@H](Cc1ccccc1Cl)C(=O)O)C(=O)O
InChIInChI=1S/C12H14ClNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyRXBYSOOCBXEQKT-WCBMZHEXSA-N
XLogP1.39
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl]-5-phenylpent-4-ynoic acid
CID 79422249
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203
2-[(2-chlorophenyl)methyl]-3-cyclopropylpropanoic acid
CID 79418256
2-[(2-chlorophenyl)methyl]-5-phenylpentanoic acid
CID 63402472
2-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)propanoic acid
CID 60794085
(3S,5S)-3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
CID 151733569
3-amino-6-(2-chlorophenyl)-2,5-dimethylhexanoic acid
CID 151733570
2-[(2-chlorophenyl)methyl]octanoic acid
CID 60793381
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
3-[(2-chlorophenyl)methyl]-4-(dimethylamino)butan-2-one
CID 67666684
2-[(2-chlorophenyl)methyl]-4-propoxybutanoic acid
CID 106454854

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid?
The IUPAC name of (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid (CID 10880215) is (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid is N[C@H](C[C@H](Cc1ccccc1Cl)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid?
The InChIKey is RXBYSOOCBXEQKT-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-9-4-2-1-3-7(9)5-8(11(15)16)6-10(14)12(17)18/h1-4,8,10H,5-6,14H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1.
What are the key properties of (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid?
(2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid has a molecular weight of 271.70 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[(2-chlorophenyl)methyl]pentanedioic acid is sourced from PubChem (CID 10880215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).