[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate

C14H18N2O4 — CID 70065644

IUPAC[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
SMILESCC(C)[C@H](N)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)12(15)13(17)16-10-6-4-3-5-9(10)7-11(16)20-14(18)19/h3-6,8,11-12H,7,15H2,1-2H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyISKIHADELDJJNC-RYUDHWBXSA-N
MW278.31 g/mol
LogP1.58
Rot. Bonds3

About [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate

[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate (PubChem CID 70065644) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
PubChem CID70065644
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
SMILESCC(C)[C@H](N)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(2)12(15)13(17)16-10-6-4-3-5-9(10)7-11(16)20-14(18)19/h3-6,8,11-12H,7,15H2,1-2H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyISKIHADELDJJNC-RYUDHWBXSA-N
XLogP1.58
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70054582
(2R)-2-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 79011425
(2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-4-methyl-5-oxo-2-(2-phenylethyl)pentanoic acid
CID 70062617
pyridin-3-ylmethyl (2R,4R)-5-[(2S)-2-carboxyoxy-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoate;hydrochloride
CID 70537428
2-amino-3-methyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 63522833
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2R,4R)-5-[(2S)-2-(1-ethoxycarbonyloxyethoxycarbonyloxy)-2,3-dihydroindol-1-yl]-2,4-dimethyl-5-oxopentanoic acid
CID 70466272
(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 69186107
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 62232341
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?
The IUPAC name of [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate (CID 70065644) is [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?
The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate is CC(C)[C@H](N)C(=O)N1c2ccccc2C[C@@H]1OC(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?
The InChIKey is ISKIHADELDJJNC-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(2)12(15)13(17)16-10-6-4-3-5-9(10)7-11(16)20-14(18)19/h3-6,8,11-12H,7,15H2,1-2H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?
[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate has a molecular weight of 278.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 70065644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).