4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid

C18H26N2O5 — CID 139594704

IUPAC4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid
SMILESCC(C)OC(=O)N[C@@H](C(=O)NC(C)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C18H26N2O5/c1-10(2)15(20-18(24)25-11(3)4)16(21)19-12(5)13-6-8-14(9-7-13)17(22)23/h6-12,15H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t12?,15-/m1/s1
InChIKeyDGBSBKMLTJRLDQ-WPZCJLIBSA-N
MW350.42 g/mol
LogP2.72
Rot. Bonds7

About 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid

4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid (PubChem CID 139594704) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid
PubChem CID139594704
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid
SMILESCC(C)OC(=O)N[C@@H](C(=O)NC(C)c1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C18H26N2O5/c1-10(2)15(20-18(24)25-11(3)4)16(21)19-12(5)13-6-8-14(9-7-13)17(22)23/h6-12,15H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t12?,15-/m1/s1
InChIKeyDGBSBKMLTJRLDQ-WPZCJLIBSA-N
XLogP2.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid (CID 139594704) is 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid is CC(C)OC(=O)N[C@@H](C(=O)NC(C)c1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid?
The InChIKey is DGBSBKMLTJRLDQ-WPZCJLIBSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-10(2)15(20-18(24)25-11(3)4)16(21)19-12(5)13-6-8-14(9-7-13)17(22)23/h6-12,15H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t12?,15-/m1/s1.
What are the key properties of 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid?
4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid has a molecular weight of 350.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 139594704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).