(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid

C24H28N2O6 — CID 54354647

IUPAC(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid
SMILESCN(C)C[C@H](OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-26(2)16-21(24(30)31)32-22(28)14-13-20(27)19(15-17-9-5-3-6-10-17)25-23(29)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3,(H,25,29)(H,30,31)/t19-,21-/m0/s1
InChIKeyUIGKACYEVFMLBI-FPOVZHCZSA-N
MW440.50 g/mol
LogP1.93
Rot. Bonds12

About (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid

(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid (PubChem CID 54354647) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid
PubChem CID54354647
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid
SMILESCN(C)C[C@H](OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-26(2)16-21(24(30)31)32-22(28)14-13-20(27)19(15-17-9-5-3-6-10-17)25-23(29)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3,(H,25,29)(H,30,31)/t19-,21-/m0/s1
InChIKeyUIGKACYEVFMLBI-FPOVZHCZSA-N
XLogP1.93
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-benzamido-4-oxo-6-phenylhexanoate
CID 12854251
adamantan-1-amine;2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxyhexanoic acid
CID 70080520
4-[(2R)-2-benzamido-5-carboxy-3-oxopentyl]benzoic acid
CID 70519317
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
3-[1-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxycyclohexyl]propanoic acid
CID 70079005
3-[(2S)-2-benzamido-3-phenylpropanoyl]sulfanyl-2-methylpropanoic acid
CID 88771284
(2S)-2-benzamido-3-[4-(2-carboxyethyl)phenyl]propanoic acid
CID 70138871
[2-(N-methylanilino)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 4148550
N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
CID 58426253
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-benzamido-3-phenylpropanoic acid;2-fluoroacetaldehyde
CID 131965188
N-[(2R)-1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]benzamide
CID 9227321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid?
The IUPAC name of (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid (CID 54354647) is (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid is CN(C)C[C@H](OC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid?
The InChIKey is UIGKACYEVFMLBI-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-26(2)16-21(24(30)31)32-22(28)14-13-20(27)19(15-17-9-5-3-6-10-17)25-23(29)18-11-7-4-8-12-18/h3-12,19,21H,13-16H2,1-2H3,(H,25,29)(H,30,31)/t19-,21-/m0/s1.
What are the key properties of (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid?
(2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5-benzamido-4-oxo-6-phenylhexanoyl]oxy-3-(dimethylamino)propanoic acid is sourced from PubChem (CID 54354647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).