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

C17H22Cl2N2O6 — CID 10740845

IUPAC(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
SMILESCc1cc(N(CCCl)CCCl)ccc1OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H22Cl2N2O6/c1-11-10-12(21(8-6-18)9-7-19)2-4-14(11)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-/m0/s1
InChIKeyBKWYMUIOROCUHO-ZDUSSCGKSA-N
MW421.28 g/mol
LogP2.69
Rot. Bonds11

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

(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid (PubChem CID 10740845) has the molecular formula C17H22Cl2N2O6 and a molecular weight of 421.28 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
PubChem CID10740845
Molecular FormulaC17H22Cl2N2O6
Molecular Weight421.28 g/mol
Exact Mass420.09
IUPAC Name(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
SMILESCc1cc(N(CCCl)CCCl)ccc1OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C17H22Cl2N2O6/c1-11-10-12(21(8-6-18)9-7-19)2-4-14(11)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-/m0/s1
InChIKeyBKWYMUIOROCUHO-ZDUSSCGKSA-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

(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(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
(3R)-4-[5-[bis(2-chloroethyl)amino]-2-methylanilino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510982
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-chloroethyl)amino]-2,3,5-trifluorobenzoyl]amino]pentanedioic acid
CID 11430711
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
CID 11215139
3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118277097
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
methyl 3-[4-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-(ethoxycarbonylamino)propanoate
CID 118276611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid (CID 10740845) is (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid is Cc1cc(N(CCCl)CCCl)ccc1OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid?
The InChIKey is BKWYMUIOROCUHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22Cl2N2O6/c1-11-10-12(21(8-6-18)9-7-19)2-4-14(11)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-/m0/s1.
What are the key properties of (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-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 (2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 10740845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).