tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate

C16H23N3O2 — CID 150349077

IUPACtert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
SMILESCC(C)(C)OC(=O)C(N)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)14(18)12(17)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,9,12,14,19H,8,17-18H2,1-3H3
InChIKeyGTIORGNJKDRWOG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.71
Rot. Bonds4

About tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate

tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate (PubChem CID 150349077) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
PubChem CID150349077
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nametert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
SMILESCC(C)(C)OC(=O)C(N)C(N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)14(18)12(17)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,9,12,14,19H,8,17-18H2,1-3H3
InChIKeyGTIORGNJKDRWOG-UHFFFAOYSA-N
XLogP1.71
TPSA94.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
tert-butyl (5S)-3,5-diamino-6-(1H-indol-3-yl)-3-methyl-2-(methylamino)-4-oxohexanoate
CID 67665355
1-O-tert-butyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-(1H-indol-3-ylmethyl)propanedioate
CID 132525702
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxy-2-methylpropyl)propanamide;hydrochloride
CID 119957472

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate?
The IUPAC name of tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate (CID 150349077) is tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate?
The canonical SMILES for tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate is CC(C)(C)OC(=O)C(N)C(N)Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate?
The InChIKey is GTIORGNJKDRWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)14(18)12(17)8-10-9-19-13-7-5-4-6-11(10)13/h4-7,9,12,14,19H,8,17-18H2,1-3H3.
What are the key properties of tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate?
tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate has a molecular weight of 289.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 150349077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).