(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H21N2O4- — CID 7010027

IUPAC(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[O-])Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t12-/m0/s1
InChIKeyTUZZBYOOQVPWSG-LBPRGKRZSA-M
MW317.37 g/mol
LogP1.74
Rot. Bonds5

About (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 7010027) has the molecular formula C17H21N2O4- and a molecular weight of 317.37 g/mol. Its IUPAC name is (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID7010027
Molecular FormulaC17H21N2O4-
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Name(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[O-])Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t12-/m0/s1
InChIKeyTUZZBYOOQVPWSG-LBPRGKRZSA-M
XLogP1.74
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 7010027) is (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])Cc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is TUZZBYOOQVPWSG-LBPRGKRZSA-M. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19-12(9-15(20)21)8-11-10-18-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,19,22)(H,20,21)/p-1/t12-/m0/s1.
What are the key properties of (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 317.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 7010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).