(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid

C13H20N2O2 — CID 118910160

IUPAC(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid
SMILESCN[C@@H](Cc1ccc(N)cc1)C[C@H](C)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(13(16)17)7-12(15-2)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyPDEGHBDLFDRXSU-JOYOIKCWSA-N
MW236.31 g/mol
LogP1.51
Rot. Bonds6

About (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid

(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid (PubChem CID 118910160) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid
PubChem CID118910160
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid
SMILESCN[C@@H](Cc1ccc(N)cc1)C[C@H](C)C(=O)O
InChIInChI=1S/C13H20N2O2/c1-9(13(16)17)7-12(15-2)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t9-,12+/m0/s1
InChIKeyPDEGHBDLFDRXSU-JOYOIKCWSA-N
XLogP1.51
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-aminophenyl)propan-2-ylamino]pentanoic acid
CID 82257201
3-(4-aminophenyl)-2-(chloroamino)propanoic acid
CID 174772301
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
(2S)-2-[[3-(4-aminophenyl)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 57325176
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]thiophene-2-carboxylic acid
CID 59608190
(2R,4S)-4-[[(Z)-4-amino-2-oxobut-3-enoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59608135
(2R,4S)-4-[(4-amino-2-oxobut-3-enoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 154430433
5-(4-hydroxyphenyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 123323847
3-(4-aminophenyl)-2-phosphonopropanoic acid
CID 66787691
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid (CID 118910160) is (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid is CN[C@@H](Cc1ccc(N)cc1)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid?
The InChIKey is PDEGHBDLFDRXSU-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(13(16)17)7-12(15-2)8-10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/t9-,12+/m0/s1.
What are the key properties of (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid?
(2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-(4-aminophenyl)-2-methyl-4-(methylamino)pentanoic acid is sourced from PubChem (CID 118910160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).