methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate

C26H33N3O6S — CID 11763007

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCSC)NC=O
InChIInChI=1S/C26H33N3O6S/c1-34-26(33)22(15-19-9-5-3-6-10-19)28-25(32)23(17-35-16-20-11-7-4-8-12-20)29-24(31)21(27-18-30)13-14-36-2/h3-12,18,21-23H,13-17H2,1-2H3,(H,27,30)(H,28,32)(H,29,31)/t21-,22-,23-/m0/s1
InChIKeyFRYPBRJTDMAMDF-VABKMULXSA-N
MW515.63 g/mol
LogP1.46
Rot. Bonds16

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 11763007) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
PubChem CID11763007
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCSC)NC=O
InChIInChI=1S/C26H33N3O6S/c1-34-26(33)22(15-19-9-5-3-6-10-19)28-25(32)23(17-35-16-20-11-7-4-8-12-20)29-24(31)21(27-18-30)13-14-36-2/h3-12,18,21-23H,13-17H2,1-2H3,(H,27,30)(H,28,32)(H,29,31)/t21-,22-,23-/m0/s1
InChIKeyFRYPBRJTDMAMDF-VABKMULXSA-N
XLogP1.46
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
methyl (2S)-2-[[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]dithiolane-4-carbonyl]amino]-3-phenylpropanoate
CID 10051082
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2-[[2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 87757727
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 125033082
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 3767651
methyl 2-formamido-3-phenylpropanoate
CID 595529
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpentoxy]methylamino]-3-phenylpropanoic acid
CID 144951064
2-[[2-[[2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71336277

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate (CID 11763007) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CCSC)NC=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is FRYPBRJTDMAMDF-VABKMULXSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-34-26(33)22(15-19-9-5-3-6-10-19)28-25(32)23(17-35-16-20-11-7-4-8-12-20)29-24(31)21(27-18-30)13-14-36-2/h3-12,18,21-23H,13-17H2,1-2H3,(H,27,30)(H,28,32)(H,29,31)/t21-,22-,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 515.63 g/mol, XLogP of 1.46, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11763007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).