2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

C18H27Cl2N3O5 — CID 86600844

IUPAC2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESNCC(=O)NCC(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C4H8N2O3/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;5-1-3(7)6-2-4(8)9/h4-7H,1-3,8-11H2,(H,18,19);1-2,5H2,(H,6,7)(H,8,9)
InChIKeyLTASQQIFTXUUKH-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.52
Rot. Bonds12

About 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (PubChem CID 86600844) has the molecular formula C18H27Cl2N3O5 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
PubChem CID86600844
Molecular FormulaC18H27Cl2N3O5
Molecular Weight436.34 g/mol
Exact Mass435.13
IUPAC Name2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
SMILESNCC(=O)NCC(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2NO2.C4H8N2O3/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;5-1-3(7)6-2-4(8)9/h4-7H,1-3,8-11H2,(H,18,19);1-2,5H2,(H,6,7)(H,8,9)
InChIKeyLTASQQIFTXUUKH-UHFFFAOYSA-N
XLogP1.52
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.52
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

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
CID 10526703
[4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388908

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid (CID 86600844) is 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is NCC(=O)NCC(=O)O.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
The InChIKey is LTASQQIFTXUUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.C4H8N2O3/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;5-1-3(7)6-2-4(8)9/h4-7H,1-3,8-11H2,(H,18,19);1-2,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid?
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid has a molecular weight of 436.34 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 86600844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).