(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid

C17H22N2O3 — CID 90882540

IUPAC(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-11(20)19(17(2,3)4)15(16(21)22)9-12-10-18-14-8-6-5-7-13(12)14/h5-8,10,15,18H,9H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyQUGYNPLVNXLMJC-HNNXBMFYSA-N
MW302.37 g/mol
LogP2.81
Rot. Bonds4

About (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 90882540) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID90882540
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-11(20)19(17(2,3)4)15(16(21)22)9-12-10-18-14-8-6-5-7-13(12)14/h5-8,10,15,18H,9H2,1-4H3,(H,21,22)/t15-/m0/s1
InChIKeyQUGYNPLVNXLMJC-HNNXBMFYSA-N
XLogP2.81
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
2-[di(propanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 11845681
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
ethyl 2-(diacetylamino)-3-(1H-indol-3-yl)propanoate
CID 66881182
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
2-[bis(2-acetyloxybenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 141149852
azane;(2S)-3-(1H-indol-3-yl)-2-[nitro(phenylsulfanyl)amino]propanoic acid
CID 87828836
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 90882540) is (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid is CC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QUGYNPLVNXLMJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(20)19(17(2,3)4)15(16(21)22)9-12-10-18-14-8-6-5-7-13(12)14/h5-8,10,15,18H,9H2,1-4H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 90882540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).