(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid

C16H23ClN2O3 — CID 119363158

IUPAC(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(c1cccc(Cl)c1)N(C)C)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-10(2)8-13(16(21)22)18-15(20)14(19(3)4)11-6-5-7-12(17)9-11/h5-7,9-10,13-14H,8H2,1-4H3,(H,18,20)(H,21,22)/t13-,14?/m1/s1
InChIKeyAVIVBVYIZHCPLH-KWCCSABGSA-N
MW326.82 g/mol
LogP2.56
Rot. Bonds7

About (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119363158) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid
PubChem CID119363158
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(c1cccc(Cl)c1)N(C)C)C(=O)O
InChIInChI=1S/C16H23ClN2O3/c1-10(2)8-13(16(21)22)18-15(20)14(19(3)4)11-6-5-7-12(17)9-11/h5-7,9-10,13-14H,8H2,1-4H3,(H,18,20)(H,21,22)/t13-,14?/m1/s1
InChIKeyAVIVBVYIZHCPLH-KWCCSABGSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
(2S)-2-[2-(3-chlorophenyl)propanoylamino]propanoic acid
CID 119943058
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
(2S)-2-[3-(3-chlorophenyl)propoxycarbonylamino]-4-methylpentanoic acid
CID 166169841
2-[[2-(3-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylpentanoic acid
CID 119188628
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid (CID 119363158) is (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C(c1cccc(Cl)c1)N(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is AVIVBVYIZHCPLH-KWCCSABGSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-10(2)8-13(16(21)22)18-15(20)14(19(3)4)11-6-5-7-12(17)9-11/h5-7,9-10,13-14H,8H2,1-4H3,(H,18,20)(H,21,22)/t13-,14?/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 326.82 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).