tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate

C21H30IN3O3 — CID 163827195

IUPACtert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCI)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H30IN3O3/c1-21(2,3)28-20(27)18(10-6-7-11-22)25-19(26)16(23)12-14-13-24-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,18,24H,6-7,10-12,23H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyOAMPTALTBHXPGL-AEFFLSMTSA-N
MW499.39 g/mol
LogP3.47
Rot. Bonds9

About tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate

tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate (PubChem CID 163827195) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
PubChem CID163827195
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Nametert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCI)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H30IN3O3/c1-21(2,3)28-20(27)18(10-6-7-11-22)25-19(26)16(23)12-14-13-24-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,18,24H,6-7,10-12,23H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
InChIKeyOAMPTALTBHXPGL-AEFFLSMTSA-N
XLogP3.47
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21112009
(2S)-2-amino-N-(3,3-dimethylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 103827503
(2S)-2-amino-3-(1H-indol-3-yl)-N-(3-methylbutan-2-yl)propanamide
CID 61148502
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
methyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 173484441
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate (CID 163827195) is tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate is CC(C)(C)OC(=O)[C@H](CCCCI)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate?
The InChIKey is OAMPTALTBHXPGL-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H30IN3O3/c1-21(2,3)28-20(27)18(10-6-7-11-22)25-19(26)16(23)12-14-13-24-17-9-5-4-8-15(14)17/h4-5,8-9,13,16,18,24H,6-7,10-12,23H2,1-3H3,(H,25,26)/t16-,18+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate?
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate has a molecular weight of 499.39 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate is sourced from PubChem (CID 163827195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).