3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid

C18H25ClN2O5 — CID 18427334

IUPAC3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)OC(=O)NC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyQRSGZUTWBYAKHI-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.13
Rot. Bonds8

About 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid

3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid (PubChem CID 18427334) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid
PubChem CID18427334
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid
SMILESCC(C)OC(=O)NC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)
InChIKeyQRSGZUTWBYAKHI-UHFFFAOYSA-N
XLogP3.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid (CID 18427334) is 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid is CC(C)OC(=O)NC(C(=O)NC(CC(=O)O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid?
The InChIKey is QRSGZUTWBYAKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-10(2)16(21-18(25)26-11(3)4)17(24)20-14(9-15(22)23)12-5-7-13(19)8-6-12/h5-8,10-11,14,16H,9H2,1-4H3,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid has a molecular weight of 384.86 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoic acid is sourced from PubChem (CID 18427334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).