2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

C27H35N3O7 — CID 67589189

IUPAC2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(=O)NCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)N(CC(C)C)C(C)(O)C(=O)O
InChIInChI=1S/C27H35N3O7/c1-18(2)17-30(27(4,36)25(33)34)26(35)29-23(24(32)37-15-14-28-19(3)31)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,18,23,36H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,33,34)
InChIKeyLENQDAPJZXVOGS-UHFFFAOYSA-N
MW513.59 g/mol
LogP2.40
Rot. Bonds12

About 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid

2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (PubChem CID 67589189) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
PubChem CID67589189
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
SMILESCC(=O)NCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)N(CC(C)C)C(C)(O)C(=O)O
InChIInChI=1S/C27H35N3O7/c1-18(2)17-30(27(4,36)25(33)34)26(35)29-23(24(32)37-15-14-28-19(3)31)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,18,23,36H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,33,34)
InChIKeyLENQDAPJZXVOGS-UHFFFAOYSA-N
XLogP2.40
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[[3-(2-acetamidoethoxy)-3-oxo-2-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 18393208
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54349574
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
2-[[1-amino-3-(4-naphthalen-1-ylphenyl)-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 67589119
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid
CID 67588569
(2S)-2-[[[(2S)-3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-4-phenyl-3-(4-phenylphenyl)butanoic acid
CID 67588568
(2S)-2-(2-acetamidoethoxycarbonylamino)-3-phenylpropanoic acid
CID 70045561
(2S)-2-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid
CID 70258193
tert-butyl 5-methyl-2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]hexanoate
CID 18393259
2-acetamidoethyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664255
benzyl (2S)-2-[[[(2S)-1-(2-acetamidoethoxy)-3-hydroxy-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-1-ylpropanoate
CID 142664270
benzyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-[4-(4-phenylphenyl)phenyl]propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393222

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid (CID 67589189) is 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is CC(=O)NCCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)N(CC(C)C)C(C)(O)C(=O)O.
What is the InChIKey of 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
The InChIKey is LENQDAPJZXVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-18(2)17-30(27(4,36)25(33)34)26(35)29-23(24(32)37-15-14-28-19(3)31)16-20-10-12-22(13-11-20)21-8-6-5-7-9-21/h5-13,18,23,36H,14-17H2,1-4H3,(H,28,31)(H,29,35)(H,33,34).
What are the key properties of 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid?
2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid has a molecular weight of 513.59 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-acetamidoethoxy)-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamoyl-(2-methylpropyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67589189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).