6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid

C18H23BrN2O7 — CID 142977974

IUPAC6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
SMILESCOCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)CBr)C(=O)O
InChIInChI=1S/C18H23BrN2O7/c1-27-11-15(21-18(26)28-10-12-5-3-2-4-6-12)16(23)20-14(17(24)25)8-7-13(22)9-19/h2-6,14-15H,7-11H2,1H3,(H,20,23)(H,21,26)(H,24,25)
InChIKeyRITOQXHQHONEQH-UHFFFAOYSA-N
MW459.29 g/mol
LogP1.24
Rot. Bonds12

About 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid

6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid (PubChem CID 142977974) has the molecular formula C18H23BrN2O7 and a molecular weight of 459.29 g/mol. Its IUPAC name is 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

Compound Name6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
PubChem CID142977974
Molecular FormulaC18H23BrN2O7
Molecular Weight459.29 g/mol
Exact Mass458.07
IUPAC Name6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid
SMILESCOCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)CBr)C(=O)O
InChIInChI=1S/C18H23BrN2O7/c1-27-11-15(21-18(26)28-10-12-5-3-2-4-6-12)16(23)20-14(17(24)25)8-7-13(22)9-19/h2-6,14-15H,7-11H2,1H3,(H,20,23)(H,21,26)(H,24,25)
InChIKeyRITOQXHQHONEQH-UHFFFAOYSA-N
XLogP1.24
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-bromo-5-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 91136664
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid?
The IUPAC name of 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid (CID 142977974) is 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid.
What is the SMILES notation for 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid?
The canonical SMILES for 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid is COCC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)CBr)C(=O)O.
What is the InChIKey of 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid?
The InChIKey is RITOQXHQHONEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O7/c1-27-11-15(21-18(26)28-10-12-5-3-2-4-6-12)16(23)20-14(17(24)25)8-7-13(22)9-19/h2-6,14-15H,7-11H2,1H3,(H,20,23)(H,21,26)(H,24,25).
What are the key properties of 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid?
6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid has a molecular weight of 459.29 g/mol, XLogP of 1.24, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[[3-methoxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 142977974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).