(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid

C16H22INO4 — CID 89422577

IUPAC(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1C[C@@H](I)CCC(=O)O
InChIInChI=1S/C16H22INO4/c1-16(2,3)22-15(21)18-13-7-5-4-6-11(13)10-12(17)8-9-14(19)20/h4-7,12H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyNXCYRUVDXGDPHC-LBPRGKRZSA-N
MW419.26 g/mol
LogP4.24
Rot. Bonds6

About (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid

(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid (PubChem CID 89422577) has the molecular formula C16H22INO4 and a molecular weight of 419.26 g/mol. Its IUPAC name is (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
PubChem CID89422577
Molecular FormulaC16H22INO4
Molecular Weight419.26 g/mol
Exact Mass419.06
IUPAC Name(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccccc1C[C@@H](I)CCC(=O)O
InChIInChI=1S/C16H22INO4/c1-16(2,3)22-15(21)18-13-7-5-4-6-11(13)10-12(17)8-9-14(19)20/h4-7,12H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
InChIKeyNXCYRUVDXGDPHC-LBPRGKRZSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-7-oxooctanoic acid
CID 58119937
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[2-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 59237466
tert-butyl N-[2-(3-hydroxypropyl)phenyl]carbamate
CID 23021010
tert-butyl N-[2-[[(2R)-2-methoxypropanoyl]amino]phenyl]carbamate
CID 95247758
tert-butyl N-[2-[(2,2-dimethylpropylamino)methyl]phenyl]carbamate
CID 71729413
tert-butyl N-(2-formylphenyl)carbamate;tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate
CID 160681330
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
tert-butyl N-[2-(azetidin-2-ylmethyl)phenyl]carbamate
CID 84710803
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
2-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoylamino]phenyl]-2-oxoacetic acid
CID 46224124
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138

Frequently Asked Questions

What is the IUPAC name of (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid?
The IUPAC name of (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid (CID 89422577) is (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid.
What is the SMILES notation for (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid?
The canonical SMILES for (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid is CC(C)(C)OC(=O)Nc1ccccc1C[C@@H](I)CCC(=O)O.
What is the InChIKey of (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid?
The InChIKey is NXCYRUVDXGDPHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22INO4/c1-16(2,3)22-15(21)18-13-7-5-4-6-11(13)10-12(17)8-9-14(19)20/h4-7,12H,8-10H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1.
What are the key properties of (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid?
(4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid has a molecular weight of 419.26 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-iodo-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pentanoic acid is sourced from PubChem (CID 89422577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).