(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid

C14H20N2O5 — CID 67333483

IUPAC(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)c(OC)c1
InChIInChI=1S/C14H20N2O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(14(15)19)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t11-/m0/s1
InChIKeyNCUASEXBLYAULV-NSHDSACASA-N
MW296.32 g/mol
LogP0.51
Rot. Bonds9

About (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 67333483) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
PubChem CID67333483
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)c(OC)c1
InChIInChI=1S/C14H20N2O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(14(15)19)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t11-/m0/s1
InChIKeyNCUASEXBLYAULV-NSHDSACASA-N
XLogP0.51
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
(2,4-dimethoxyphenyl)methylurea
CID 53362457
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
(4S)-5-amino-4-[2-(3-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 67333993
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid (CID 67333483) is (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid is COc1ccc(CN[C@@H](CCC(=O)O)C(N)=O)c(OC)c1.
What is the InChIKey of (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is NCUASEXBLYAULV-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O5/c1-20-10-4-3-9(12(7-10)21-2)8-16-11(14(15)19)5-6-13(17)18/h3-4,7,11,16H,5-6,8H2,1-2H3,(H2,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67333483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).