3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23ClN2O4 — CID 77305552

IUPAC3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(NCCCl)c1)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)10-11-5-4-6-12(9-11)18-8-7-17/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOTZAOSXFAQYLJN-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.86
Rot. Bonds7

About 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 77305552) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID77305552
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Name3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cccc(NCCCl)c1)C(=O)O
InChIInChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)10-11-5-4-6-12(9-11)18-8-7-17/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyOTZAOSXFAQYLJN-UHFFFAOYSA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
3-[3-(boronomethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174209255
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846455
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 77305552) is 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cccc(NCCCl)c1)C(=O)O.
What is the InChIKey of 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OTZAOSXFAQYLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4/c1-16(2,3)23-15(22)19-13(14(20)21)10-11-5-4-6-12(9-11)18-8-7-17/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 342.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 77305552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).