ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide

C17H26BrCl2N3O3 — CID 3052146

IUPACethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
SMILESBr.CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CN
InChIInChI=1S/C17H25Cl2N3O3.BrH/c1-2-25-17(24)15(21-16(23)12-20)11-13-3-5-14(6-4-13)22(9-7-18)10-8-19;/h3-6,15H,2,7-12,20H2,1H3,(H,21,23);1H/t15-;/m0./s1
InChIKeyKWGIAZAFGJWHNW-RSAXXLAASA-N
MW471.22 g/mol
LogP2.10
Rot. Bonds11

About ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide

ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide (PubChem CID 3052146) has the molecular formula C17H26BrCl2N3O3 and a molecular weight of 471.22 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
PubChem CID3052146
Molecular FormulaC17H26BrCl2N3O3
Molecular Weight471.22 g/mol
Exact Mass469.05
IUPAC Nameethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
SMILESBr.CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CN
InChIInChI=1S/C17H25Cl2N3O3.BrH/c1-2-25-17(24)15(21-16(23)12-20)11-13-3-5-14(6-4-13)22(9-7-18)10-8-19;/h3-6,15H,2,7-12,20H2,1H3,(H,21,23);1H/t15-;/m0./s1
InChIKeyKWGIAZAFGJWHNW-RSAXXLAASA-N
XLogP2.10
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
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)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 24832845
ethyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10765222
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
2-(diethylamino)ethyl (2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide
CID 24764498
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoate
CID 21117006
ethyl (2S)-2-[[(2S)-2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
CID 44563716
ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 162496996
methyl 3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]propanoate
CID 10076270
ethyl 2-[[2-amino-3-[4-[bis(2-chloro-2,2-dideuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[bis(2-chloro-1,1,2,2-tetradeuterioethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-1,1-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate;ethyl 2-[[2-amino-3-[4-[(2-chloro-2,2-dideuterioethyl)-(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 163412550
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The IUPAC name of ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide (CID 3052146) is ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide.
What is the SMILES notation for ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The canonical SMILES for ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide is Br.CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CN.
What is the InChIKey of ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
The InChIKey is KWGIAZAFGJWHNW-RSAXXLAASA-N. The full InChI is InChI=1S/C17H25Cl2N3O3.BrH/c1-2-25-17(24)15(21-16(23)12-20)11-13-3-5-14(6-4-13)22(9-7-18)10-8-19;/h3-6,15H,2,7-12,20H2,1H3,(H,21,23);1H/t15-;/m0./s1.
What are the key properties of ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide?
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide has a molecular weight of 471.22 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrobromide is sourced from PubChem (CID 3052146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).