(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid

C13H17NO5 — CID 10683241

IUPAC(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
SMILESCOc1cccc(CN[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-3-9(7-10)8-14-11(13(17)18)5-6-12(15)16/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyFFGXRNXPNYNHOR-NSHDSACASA-N
MW267.28 g/mol
LogP1.10
Rot. Bonds8

About (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid

(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid (PubChem CID 10683241) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
PubChem CID10683241
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid
SMILESCOc1cccc(CN[C@@H](CCC(=O)O)C(=O)O)c1
InChIInChI=1S/C13H17NO5/c1-19-10-4-2-3-9(7-10)8-14-11(13(17)18)5-6-12(15)16/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyFFGXRNXPNYNHOR-NSHDSACASA-N
XLogP1.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496540
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
2-[(3-methoxyphenyl)carbamoylamino]pentanedioic acid
CID 61191979
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
3-cyclopropyl-3-[(3-methoxyphenyl)methylamino]propanoic acid
CID 134162150
2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid (CID 10683241) is (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid is COc1cccc(CN[C@@H](CCC(=O)O)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid?
The InChIKey is FFGXRNXPNYNHOR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO5/c1-19-10-4-2-3-9(7-10)8-14-11(13(17)18)5-6-12(15)16/h2-4,7,11,14H,5-6,8H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid?
(2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid has a molecular weight of 267.28 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methylamino]pentanedioic acid is sourced from PubChem (CID 10683241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).