(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide

C17H24N4O2 — CID 119956154

IUPAC(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N4O2/c1-17(2,3)21-15(22)10-20-16(23)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9,13,19H,8,10,18H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyOQHRDHKOTFDTCY-ZDUSSCGKSA-N
MW316.41 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 119956154) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
PubChem CID119956154
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N4O2/c1-17(2,3)21-15(22)10-20-16(23)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9,13,19H,8,10,18H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyOQHRDHKOTFDTCY-ZDUSSCGKSA-N
XLogP1.07
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetate;hydrochloride
CID 91978993
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylprop-2-enyl)propanamide
CID 104940105
(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-(3-hydroxy-2,2-dimethylpropyl)-3-(1H-indol-3-yl)propanamide
CID 114350846
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18231611
(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71404258
methyl (2S)-2-[[2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 25197695
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)propanamide
CID 119956280
2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methylpropanoate
CID 169008228
(2R)-2-amino-N-(3-hydroxybutyl)-3-(1H-indol-3-yl)propanamide
CID 104910912
(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 (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide (CID 119956154) is (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide is CC(C)(C)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is OQHRDHKOTFDTCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)21-15(22)10-20-16(23)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9,13,19H,8,10,18H2,1-3H3,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide?
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 316.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 119956154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).