(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid

C17H22Cl2N2O6 — CID 70224531

IUPAC(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
SMILESCc1cc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1N(CCCl)CCCl
InChIInChI=1S/C17H22Cl2N2O6/c1-11-10-12(2-4-14(11)21(8-6-18)9-7-19)27-17(26)20-13(16(24)25)3-5-15(22)23/h2,4,10,13H,3,5-9H2,1H3,(H,20,26)(H,22,23)(H,24,25)/t13-/m1/s1
InChIKeyXHIPFVFVAIARHX-CYBMUJFWSA-N
MW421.28 g/mol
LogP2.69
Rot. Bonds11

About (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid

(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid (PubChem CID 70224531) has the molecular formula C17H22Cl2N2O6 and a molecular weight of 421.28 g/mol. Its IUPAC name is (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
PubChem CID70224531
Molecular FormulaC17H22Cl2N2O6
Molecular Weight421.28 g/mol
Exact Mass420.09
IUPAC Name(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
SMILESCc1cc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1N(CCCl)CCCl
InChIInChI=1S/C17H22Cl2N2O6/c1-11-10-12(2-4-14(11)21(8-6-18)9-7-19)27-17(26)20-13(16(24)25)3-5-15(22)23/h2,4,10,13H,3,5-9H2,1H3,(H,20,26)(H,22,23)(H,24,25)/t13-/m1/s1
InChIKeyXHIPFVFVAIARHX-CYBMUJFWSA-N
XLogP2.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
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
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
CID 11215139
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
CID 11430711
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid (CID 70224531) is (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid is Cc1cc(OC(=O)N[C@H](CCC(=O)O)C(=O)O)ccc1N(CCCl)CCCl.
What is the InChIKey of (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid?
The InChIKey is XHIPFVFVAIARHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22Cl2N2O6/c1-11-10-12(2-4-14(11)21(8-6-18)9-7-19)27-17(26)20-13(16(24)25)3-5-15(22)23/h2,4,10,13H,3,5-9H2,1H3,(H,20,26)(H,22,23)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid?
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid has a molecular weight of 421.28 g/mol, XLogP of 2.69, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 70224531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).