(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid

C16H20I2N2O6 — CID 59325911

IUPAC(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)Oc1ccc(N(CCI)CCI)cc1)C(=O)O
InChIInChI=1S/C16H20I2N2O6/c17-7-9-20(10-8-18)11-1-3-12(4-2-11)26-16(25)19-13(15(23)24)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,25)(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyGLJZEYQJFGCTQN-CYBMUJFWSA-N
MW590.15 g/mol
LogP2.77
Rot. Bonds11

About (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid

(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid (PubChem CID 59325911) has the molecular formula C16H20I2N2O6 and a molecular weight of 590.15 g/mol. Its IUPAC name is (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
PubChem CID59325911
Molecular FormulaC16H20I2N2O6
Molecular Weight590.15 g/mol
Exact Mass589.94
IUPAC Name(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)Oc1ccc(N(CCI)CCI)cc1)C(=O)O
InChIInChI=1S/C16H20I2N2O6/c17-7-9-20(10-8-18)11-1-3-12(4-2-11)26-16(25)19-13(15(23)24)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,25)(H,21,22)(H,23,24)/t13-/m1/s1
InChIKeyGLJZEYQJFGCTQN-CYBMUJFWSA-N
XLogP2.77
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.15
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
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
(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
(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
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
2-[[3-[2-(dihydroxyamino)oxyethyl]phenoxy]carbonylamino]pentanedioic acid
CID 89081544
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
(2S)-2-[[4-[bis(2-methylsulfonyloxyethyl)amino]-3,5-difluorophenoxy]carbonylamino]pentanedioic acid
CID 11215139
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 58617944
(2R)-5-amino-2-(phenoxycarbonylamino)pentanoic acid
CID 57295960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid (CID 59325911) is (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)Oc1ccc(N(CCI)CCI)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
The InChIKey is GLJZEYQJFGCTQN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20I2N2O6/c17-7-9-20(10-8-18)11-1-3-12(4-2-11)26-16(25)19-13(15(23)24)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,25)(H,21,22)(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid?
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid has a molecular weight of 590.15 g/mol, XLogP of 2.77, 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-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 59325911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).