ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H30Cl2N2O4 — CID 10765222

IUPACethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30Cl2N2O4/c1-5-27-18(25)17(23-19(26)28-20(2,3)4)14-15-6-8-16(9-7-15)24(12-10-21)13-11-22/h6-9,17H,5,10-14H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyQYNLLXJUZVJIIA-KRWDZBQOSA-N
MW433.38 g/mol
LogP3.97
Rot. Bonds10

About ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10765222) has the molecular formula C20H30Cl2N2O4 and a molecular weight of 433.38 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10765222
Molecular FormulaC20H30Cl2N2O4
Molecular Weight433.38 g/mol
Exact Mass432.16
IUPAC Nameethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30Cl2N2O4/c1-5-27-18(25)17(23-19(26)28-20(2,3)4)14-15-6-8-16(9-7-15)24(12-10-21)13-11-22/h6-9,17H,5,10-14H2,1-4H3,(H,23,26)/t17-/m0/s1
InChIKeyQYNLLXJUZVJIIA-KRWDZBQOSA-N
XLogP3.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 3052146
(2,3,5-trihydroxypyrrol-1-yl) (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54101375
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
tert-butyl N-[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]carbamate
CID 10972999
ethyl (2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-phenylpropanoate
CID 10412877
ethyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 21144646
ethyl 2-[[2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21144855
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
ethyl (2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10765222) is ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QYNLLXJUZVJIIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30Cl2N2O4/c1-5-27-18(25)17(23-19(26)28-20(2,3)4)14-15-6-8-16(9-7-15)24(12-10-21)13-11-22/h6-9,17H,5,10-14H2,1-4H3,(H,23,26)/t17-/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 433.38 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 10765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).