(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid

C25H32N2O6S — CID 67320592

IUPAC(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](CSCCNC(=O)OCc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H32N2O6S/c1-24(2,3)33-23(31)27-25(21(28)29,16-19-10-6-4-7-11-19)18-34-15-14-26-22(30)32-17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t25-/m0/s1
InChIKeyHYMFGVPFZLQIBM-VWLOTQADSA-N
MW488.61 g/mol
LogP4.24
Rot. Bonds11

About (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid

(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid (PubChem CID 67320592) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
PubChem CID67320592
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](CSCCNC(=O)OCc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H32N2O6S/c1-24(2,3)33-23(31)27-25(21(28)29,16-19-10-6-4-7-11-19)18-34-15-14-26-22(30)32-17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t25-/m0/s1
InChIKeyHYMFGVPFZLQIBM-VWLOTQADSA-N
XLogP4.24
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[2-[(2R)-3-hydroxy-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylethyl]carbamate
CID 59111881
2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid (CID 67320592) is (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@](CSCCNC(=O)OCc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid?
The InChIKey is HYMFGVPFZLQIBM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-24(2,3)33-23(31)27-25(21(28)29,16-19-10-6-4-7-11-19)18-34-15-14-26-22(30)32-17-20-12-8-5-9-13-20/h4-13H,14-18H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)/t25-/m0/s1.
What are the key properties of (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid?
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid has a molecular weight of 488.61 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 67320592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).