3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C21H24Cl2N2O4 — CID 3568465

IUPAC3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24Cl2N2O4/c22-10-12-25(13-11-23)18-8-6-16(7-9-18)14-19(20(26)27)24-21(28)29-15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,24,28)(H,26,27)
InChIKeyKVMWERWMJVWWIY-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.89
Rot. Bonds11

About 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 3568465) has the molecular formula C21H24Cl2N2O4 and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID3568465
Molecular FormulaC21H24Cl2N2O4
Molecular Weight439.34 g/mol
Exact Mass438.11
IUPAC Name3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C21H24Cl2N2O4/c22-10-12-25(13-11-23)18-8-6-16(7-9-18)14-19(20(26)27)24-21(28)29-15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,24,28)(H,26,27)
InChIKeyKVMWERWMJVWWIY-UHFFFAOYSA-N
XLogP3.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.89
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'}

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 3042777
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 3568465) is 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is KVMWERWMJVWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4/c22-10-12-25(13-11-23)18-8-6-16(7-9-18)14-19(20(26)27)24-21(28)29-15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,24,28)(H,26,27).
What are the key properties of 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 439.34 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 3568465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).