[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium

C19H29IN3O4+ — CID 148743505

IUPAC[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
SMILESCC(C)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)[IH+])cc1)C(C)C
InChIInChI=1S/C19H28IN3O4/c1-11(2)16(21-12(3)4)18(25)22-13(5)17(24)23-15-8-6-14(7-9-15)10-27-19(20)26/h6-9,11-13,16,20-21H,10H2,1-5H3,(H-,22,23,24,25)/p+1/t13-,16-/m0/s1
InChIKeyODHQMTLIDVKEND-BBRMVZONSA-O
MW490.36 g/mol
LogP-0.93
Rot. Bonds9

About [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium

[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium (PubChem CID 148743505) has the molecular formula C19H29IN3O4+ and a molecular weight of 490.36 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
PubChem CID148743505
Molecular FormulaC19H29IN3O4+
Molecular Weight490.36 g/mol
Exact Mass490.12
IUPAC Name[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
SMILESCC(C)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)[IH+])cc1)C(C)C
InChIInChI=1S/C19H28IN3O4/c1-11(2)16(21-12(3)4)18(25)22-13(5)17(24)23-15-8-6-14(7-9-15)10-27-19(20)26/h6-9,11-13,16,20-21H,10H2,1-5H3,(H-,22,23,24,25)/p+1/t13-,16-/m0/s1
InChIKeyODHQMTLIDVKEND-BBRMVZONSA-O
XLogP-0.93
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[2-[[(2S)-3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]propanoylamino]phenyl]methyl 2-methylpropanoate;molecular hydrogen
CID 157059657
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643
[4-[[(2S,5S)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167597377
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
[4-[[(2R)-2-[[2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 164924620

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium?
The IUPAC name of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium (CID 148743505) is [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium is CC(C)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)[IH+])cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium?
The InChIKey is ODHQMTLIDVKEND-BBRMVZONSA-O. The full InChI is InChI=1S/C19H28IN3O4/c1-11(2)16(21-12(3)4)18(25)22-13(5)17(24)23-15-8-6-14(7-9-15)10-27-19(20)26/h6-9,11-13,16,20-21H,10H2,1-5H3,(H-,22,23,24,25)/p+1/t13-,16-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium?
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium has a molecular weight of 490.36 g/mol, XLogP of -0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium is sourced from PubChem (CID 148743505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).