benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate

C19H20IN3O4 — CID 24634676

IUPACbenzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C19H20IN3O4/c20-14-7-4-8-15(11-14)22-18(25)16(9-10-17(21)24)23-19(26)27-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H2,21,24)(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyLNIZUUJRDLOURH-INIZCTEOSA-N
MW481.29 g/mol
LogP2.79
Rot. Bonds8

About benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate (PubChem CID 24634676) has the molecular formula C19H20IN3O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
PubChem CID24634676
Molecular FormulaC19H20IN3O4
Molecular Weight481.29 g/mol
Exact Mass481.05
IUPAC Namebenzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate
SMILESNC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C19H20IN3O4/c20-14-7-4-8-15(11-14)22-18(25)16(9-10-17(21)24)23-19(26)27-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H2,21,24)(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyLNIZUUJRDLOURH-INIZCTEOSA-N
XLogP2.79
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
benzyl N-[(2S)-5-amino-1-(2,3-dihydro-1H-inden-5-ylamino)-1,5-dioxopentan-2-yl]carbamate
CID 9369262
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
(4S)-5-oxo-4-(phenylmethoxycarbonylamino)-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 146629247
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
methyl 5-oxo-5-(3-phenoxyanilino)-4-(phenylmethoxycarbonylamino)pentanoate
CID 70080867
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate (CID 24634676) is benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate is NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(I)c1.
What is the InChIKey of benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is LNIZUUJRDLOURH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20IN3O4/c20-14-7-4-8-15(11-14)22-18(25)16(9-10-17(21)24)23-19(26)27-12-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2,(H2,21,24)(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 481.29 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1-(3-iodoanilino)-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 24634676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).