(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid

C20H22Cl2N2O3 — CID 136867324

IUPAC(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)/N=C/c1ccccc1O
InChIInChI=1S/C20H22Cl2N2O3/c21-9-11-24(12-10-22)17-7-5-15(6-8-17)13-18(20(26)27)23-14-16-3-1-2-4-19(16)25/h1-8,14,18,25H,9-13H2,(H,26,27)/b23-14+/t18-/m0/s1
InChIKeyFUYPMEPXCNRVER-TTXZLZEXSA-N
MW409.31 g/mol
LogP3.79
Rot. Bonds10

About (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid

(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid (PubChem CID 136867324) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
PubChem CID136867324
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)/N=C/c1ccccc1O
InChIInChI=1S/C20H22Cl2N2O3/c21-9-11-24(12-10-22)17-7-5-15(6-8-17)13-18(20(26)27)23-14-16-3-1-2-4-19(16)25/h1-8,14,18,25H,9-13H2,(H,26,27)/b23-14+/t18-/m0/s1
InChIKeyFUYPMEPXCNRVER-TTXZLZEXSA-N
XLogP3.79
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-2-[[5-(diaminomethylideneamino)-2-hydroxyphenyl]methylideneamino]-3-phenylpropanoic acid
CID 136717278
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 3042777
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid (CID 136867324) is (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid is O=C(O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)/N=C/c1ccccc1O.
What is the InChIKey of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid?
The InChIKey is FUYPMEPXCNRVER-TTXZLZEXSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c21-9-11-24(12-10-22)17-7-5-15(6-8-17)13-18(20(26)27)23-14-16-3-1-2-4-19(16)25/h1-8,14,18,25H,9-13H2,(H,26,27)/b23-14+/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid?
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid has a molecular weight of 409.31 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid is sourced from PubChem (CID 136867324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).