(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid

C17H23ClN2O9S — CID 10671916

IUPAC(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23ClN2O9S/c1-30(26,27)28-11-10-20(9-8-18)12-2-4-13(5-3-12)29-17(25)19-14(16(23)24)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyNGYGZQRIJCTTMJ-AWEZNQCLSA-N
MW466.90 g/mol
LogP1.11
Rot. Bonds13

About (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid

(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid (PubChem CID 10671916) has the molecular formula C17H23ClN2O9S and a molecular weight of 466.90 g/mol. Its IUPAC name is (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
PubChem CID10671916
Molecular FormulaC17H23ClN2O9S
Molecular Weight466.90 g/mol
Exact Mass466.08
IUPAC Name(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESCS(=O)(=O)OCCN(CCCl)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C17H23ClN2O9S/c1-30(26,27)28-11-10-20(9-8-18)12-2-4-13(5-3-12)29-17(25)19-14(16(23)24)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyNGYGZQRIJCTTMJ-AWEZNQCLSA-N
XLogP1.11
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
CID 11215139
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
CID 158542670
(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
CID 161406476
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
ditert-butyl (2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]benzoyl]amino]pentanedioate
CID 88510150
2-[[4-(methylsulfonyloxymethyl)phenyl]carbamoylamino]pentanedioic acid
CID 137374760
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid (CID 10671916) is (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid is CS(=O)(=O)OCCN(CCCl)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The InChIKey is NGYGZQRIJCTTMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClN2O9S/c1-30(26,27)28-11-10-20(9-8-18)12-2-4-13(5-3-12)29-17(25)19-14(16(23)24)6-7-15(21)22/h2-5,14H,6-11H2,1H3,(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid has a molecular weight of 466.90 g/mol, XLogP of 1.11, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 10671916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).