benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate

C21H23N3O4 — CID 164977448

IUPACbenzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O4/c22-19(25)11-10-17(21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-16(15)23-18/h1-9,17-18,23H,10-13H2,(H2,22,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyLZQHXNCLVQNNCC-ROUUACIJSA-N
MW381.43 g/mol
LogP1.52
Rot. Bonds8

About benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate

benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate (PubChem CID 164977448) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
PubChem CID164977448
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namebenzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O4/c22-19(25)11-10-17(21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-16(15)23-18/h1-9,17-18,23H,10-13H2,(H2,22,25)(H,24,26)/t17-,18-/m0/s1
InChIKeyLZQHXNCLVQNNCC-ROUUACIJSA-N
XLogP1.52
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

(2S)-2-(2,3-dihydro-1H-indole-2-carbonylamino)pentanedioic acid
CID 80563771
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
2-(2,3-dihydro-1H-indole-2-carbonylamino)-5-methoxypentanoic acid
CID 81084026
benzyl (2S)-5-amino-2-[[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepine-3-carbonyl]amino]-5-oxopentanoate
CID 155180311
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
(2S)-N-(1-hydroxy-4-methylpentan-3-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106349732
benzyl (2S)-5-amino-2-[[(1R,2S,5S)-3-[(2S)-2-methylhexanoyl]-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-5-oxopentanoate
CID 164956762
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
(2S)-N-[(1S)-1-cyclohexylethyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 81385786

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate (CID 164977448) is benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate?
The InChIKey is LZQHXNCLVQNNCC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23N3O4/c22-19(25)11-10-17(21(27)28-13-14-6-2-1-3-7-14)24-20(26)18-12-15-8-4-5-9-16(15)23-18/h1-9,17-18,23H,10-13H2,(H2,22,25)(H,24,26)/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate has a molecular weight of 381.43 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 164977448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).