(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid

C16H20IN3O5 — CID 118255575

IUPAC(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESNC(c1ccc(I)cc1)[C@@H](C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1
InChIInChI=1S/C16H20IN3O5/c17-11-4-2-10(3-5-11)14(18)12(9-21)19-15(22)13-8-20(16(23)24)6-1-7-25-13/h2-5,9,12-14H,1,6-8,18H2,(H,19,22)(H,23,24)/t12-,13+,14?/m1/s1
InChIKeyDILZCFSJQDRUBF-AMIUJLCOSA-N
MW461.26 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid

(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 118255575) has the molecular formula C16H20IN3O5 and a molecular weight of 461.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID118255575
Molecular FormulaC16H20IN3O5
Molecular Weight461.26 g/mol
Exact Mass461.04
IUPAC Name(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
SMILESNC(c1ccc(I)cc1)[C@@H](C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1
InChIInChI=1S/C16H20IN3O5/c17-11-4-2-10(3-5-11)14(18)12(9-21)19-15(22)13-8-20(16(23)24)6-1-7-25-13/h2-5,9,12-14H,1,6-8,18H2,(H,19,22)(H,23,24)/t12-,13+,14?/m1/s1
InChIKeyDILZCFSJQDRUBF-AMIUJLCOSA-N
XLogP0.74
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-7-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid
CID 146590063
3-[(4-iodobenzoyl)amino]piperidine-1-carboxylic acid
CID 69078497
N-[cyano(phenyl)methyl]oxane-2-carboxamide
CID 62214242
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012998
[2-(1-aminoethyl)morpholin-4-yl]-(4-iodophenyl)methanone
CID 81484348
(2R)-4-N-[(R)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]morpholine-2,4-dicarboxamide
CID 125135868
(3S)-3-[[5-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 135322087
N-(2-hydroxy-1-phenylethyl)-4-methylmorpholine-2-carboxamide
CID 110001398
2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
CID 123828781
N-(3-amino-3-phenylpropyl)oxane-2-carboxamide
CID 80506763
1-(4-acetyl-1,4-oxazepane-2-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139704
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid (CID 118255575) is (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid is NC(c1ccc(I)cc1)[C@@H](C=O)NC(=O)[C@@H]1CN(C(=O)O)CCCO1.
What is the InChIKey of (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is DILZCFSJQDRUBF-AMIUJLCOSA-N. The full InChI is InChI=1S/C16H20IN3O5/c17-11-4-2-10(3-5-11)14(18)12(9-21)19-15(22)13-8-20(16(23)24)6-1-7-25-13/h2-5,9,12-14H,1,6-8,18H2,(H,19,22)(H,23,24)/t12-,13+,14?/m1/s1.
What are the key properties of (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid?
(2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 461.26 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-amino-1-(4-iodophenyl)-3-oxopropan-2-yl]carbamoyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 118255575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).