2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid

C23H31Cl2N3O4 — CID 3042777

IUPAC2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
SMILESNCCO.O=C(Cc1ccccc1)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C21H24Cl2N2O3.C2H7NO/c22-10-12-25(13-11-23)18-8-6-17(7-9-18)14-19(21(27)28)24-20(26)15-16-4-2-1-3-5-16;3-1-2-4/h1-9,19H,10-15H2,(H,24,26)(H,27,28);4H,1-3H2/t19-;/m0./s1
InChIKeyDUPKCGBQZREQJR-FYZYNONXSA-N
MW484.42 g/mol
LogP2.26
Rot. Bonds12

About 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid

2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid (PubChem CID 3042777) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
PubChem CID3042777
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Name2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid
SMILESNCCO.O=C(Cc1ccccc1)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C21H24Cl2N2O3.C2H7NO/c22-10-12-25(13-11-23)18-8-6-17(7-9-18)14-19(21(27)28)24-20(26)15-16-4-2-1-3-5-16;3-1-2-4/h1-9,19H,10-15H2,(H,24,26)(H,27,28);4H,1-3H2/t19-;/m0./s1
InChIKeyDUPKCGBQZREQJR-FYZYNONXSA-N
XLogP2.26
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
2-[[2-[4-(ethylsulfamoyl)phenyl]acetyl]amino]-3-phenylpropanoic acid
CID 120512118
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[7-[methyl-[2-[methyl-[[4-[(2-phenylacetyl)amino]phenyl]methoxycarbonyl]amino]ethyl]carbamoyl]oxy-2-oxochromen-3-yl]methoxycarbonylamino]propanoic acid
CID 44632442
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The IUPAC name of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid (CID 3042777) is 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The canonical SMILES for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid is NCCO.O=C(Cc1ccccc1)N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid?
The InChIKey is DUPKCGBQZREQJR-FYZYNONXSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3.C2H7NO/c22-10-12-25(13-11-23)18-8-6-17(7-9-18)14-19(21(27)28)24-20(26)15-16-4-2-1-3-5-16;3-1-2-4/h1-9,19H,10-15H2,(H,24,26)(H,27,28);4H,1-3H2/t19-;/m0./s1.
What are the key properties of 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid?
2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid has a molecular weight of 484.42 g/mol, XLogP of 2.26, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-phenylacetyl)amino]propanoic acid is sourced from PubChem (CID 3042777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).