methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate

C23H25N3O4S — CID 87055155

IUPACmethyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O4S/c1-30-23(29)20(13-15-7-3-2-4-8-15)26-21(27)18(11-12-31)25-22(28)19-14-16-9-5-6-10-17(16)24-19/h2-10,14,18,20,24,31H,11-13H2,1H3,(H,25,28)(H,26,27)/t18-,20+/m0/s1
InChIKeyVJSFVXJINTXMPI-AZUAARDMSA-N
MW439.54 g/mol
LogP2.49
Rot. Bonds9

About methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 87055155) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
PubChem CID87055155
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O4S/c1-30-23(29)20(13-15-7-3-2-4-8-15)26-21(27)18(11-12-31)25-22(28)19-14-16-9-5-6-10-17(16)24-19/h2-10,14,18,20,24,31H,11-13H2,1H3,(H,25,28)(H,26,27)/t18-,20+/m0/s1
InChIKeyVJSFVXJINTXMPI-AZUAARDMSA-N
XLogP2.49
TPSA100.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1H-indole-2-carboxamide chloride
CID 10163890
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
methyl 2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 71710533
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137
ethyl 2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-phenylpropanoate
CID 44591981
ethyl 2-[[2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]benzoyl]amino]-3-phenylpropanoate
CID 101132825
N-[(2S)-1-[[(3S)-5-methylsulfinylpent-1-yn-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 171534305
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
methyl (2S)-2-[(5-acetyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoate
CID 10914020
benzyl N-[1-[2-(1H-indole-2-carbonyl)hydrazinyl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 15453070
benzyl (4S)-5-[bis(4-methylphenyl)methylamino]-4-(1H-indole-2-carbonylamino)-5-oxopentanoate
CID 15068488

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate (CID 87055155) is methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is VJSFVXJINTXMPI-AZUAARDMSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-30-23(29)20(13-15-7-3-2-4-8-15)26-21(27)18(11-12-31)25-22(28)19-14-16-9-5-6-10-17(16)24-19/h2-10,14,18,20,24,31H,11-13H2,1H3,(H,25,28)(H,26,27)/t18-,20+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 439.54 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-4-sulfanylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 87055155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).