(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid

C19H28N2O6S — CID 70452406

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
SMILESCC(NC(=O)OCc1ccccc1)SCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-13(20-17(24)26-12-14-8-6-5-7-9-14)28-11-10-15(16(22)23)21-18(25)27-19(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/t13?,15-/m0/s1
InChIKeyQTYZTIJNNYEPOT-WUJWULDRSA-N
MW412.51 g/mol
LogP3.36
Rot. Bonds9

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid (PubChem CID 70452406) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
PubChem CID70452406
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
SMILESCC(NC(=O)OCc1ccccc1)SCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C19H28N2O6S/c1-13(20-17(24)26-12-14-8-6-5-7-9-14)28-11-10-15(16(22)23)21-18(25)27-19(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/t13?,15-/m0/s1
InChIKeyQTYZTIJNNYEPOT-WUJWULDRSA-N
XLogP3.36
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143223924
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[phenylmethoxycarbonyl(propan-2-yl)amino]hexanoic acid
CID 14840639
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid (CID 70452406) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid is CC(NC(=O)OCc1ccccc1)SCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid?
The InChIKey is QTYZTIJNNYEPOT-WUJWULDRSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-13(20-17(24)26-12-14-8-6-5-7-9-14)28-11-10-15(16(22)23)21-18(25)27-19(2,3)4/h5-9,13,15H,10-12H2,1-4H3,(H,20,24)(H,21,25)(H,22,23)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid has a molecular weight of 412.51 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 70452406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).