(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid

C18H17IN2O6 — CID 11352126

IUPAC(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc([125I])cc2)c1)C(=O)O
InChIInChI=1S/C18H17IN2O6/c19-12-6-4-11(5-7-12)16(22)21-13-3-1-2-10(8-13)9-27-15(18(25)26)14(20)17(23)24/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24)(H,25,26)/t14-,15-/m0/s1/i19-2
InChIKeyNRFSLZOAIQNIKO-HJRIMICESA-N
MW482.25 g/mol
LogP1.93
Rot. Bonds8

About (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid

(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid (PubChem CID 11352126) has the molecular formula C18H17IN2O6 and a molecular weight of 482.25 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
PubChem CID11352126
Molecular FormulaC18H17IN2O6
Molecular Weight482.25 g/mol
Exact Mass482.01
IUPAC Name(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc([125I])cc2)c1)C(=O)O
InChIInChI=1S/C18H17IN2O6/c19-12-6-4-11(5-7-12)16(22)21-13-3-1-2-10(8-13)9-27-15(18(25)26)14(20)17(23)24/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24)(H,25,26)/t14-,15-/m0/s1/i19-2
InChIKeyNRFSLZOAIQNIKO-HJRIMICESA-N
XLogP1.93
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-3-[[3-(2,2-dimethylpropanoylamino)phenyl]methoxy]butanedioic acid
CID 68572633
(2S,3S)-2-amino-3-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methoxy]butanedioic acid
CID 132820245
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
4-hydrazinyl-N-[3-(methoxymethyl)phenyl]benzamide
CID 62247351
(2R)-2-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306295
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 66658643
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959
(2S,3R)-3-amino-2-[[3-[3-(propanoylamino)propanoylamino]phenyl]methoxy]pentanedioic acid
CID 58913181
N-(3-methylphenyl)-4-(propan-2-yloxymethyl)benzamide
CID 8573875
(2S,3S)-2-amino-3-[[3-[2-(trifluoromethyl)benzoyl]phenyl]methoxy]butanedioic acid
CID 166419418
N-[3-(2-phenylethyl)phenyl]-4-[4-[[3-(2-phenylethyl)phenyl]carbamoyl]phenyl]benzamide
CID 155202146

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid (CID 11352126) is (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid is N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc([125I])cc2)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid?
The InChIKey is NRFSLZOAIQNIKO-HJRIMICESA-N. The full InChI is InChI=1S/C18H17IN2O6/c19-12-6-4-11(5-7-12)16(22)21-13-3-1-2-10(8-13)9-27-15(18(25)26)14(20)17(23)24/h1-8,14-15H,9,20H2,(H,21,22)(H,23,24)(H,25,26)/t14-,15-/m0/s1/i19-2.
What are the key properties of (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid has a molecular weight of 482.25 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[3-[(4-(125I)iodobenzoyl)amino]phenyl]methoxy]butanedioic acid is sourced from PubChem (CID 11352126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).