(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid

About (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 126540488) has the molecular formula C18H30N2O10S and a molecular weight of 466.51 g/mol. Its IUPAC name is (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid
PubChem CID	126540488
Molecular Formula	C18H30N2O10S
Molecular Weight	466.51 g/mol
Exact Mass	466.16
IUPAC Name	(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid
SMILES	CC(=O)OC[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)O)OC(C)=O
InChI	InChI=1S/C18H30N2O10S/c1-10(22)28-7-12(29-11(2)23)8-31-9-14(20-17(27)30-18(3,4)5)15(24)19-13(6-21)16(25)26/h12-14,21H,6-9H2,1-5H3,(H,19,24)(H,20,27)(H,25,26)/t12-,13+,14+/m1/s1
InChIKey	MUPSWMAAJNKWDS-RDBSUJKOSA-N
XLogP	-0.33
TPSA	177.56 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid (CID 126540488) is (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid is CC(=O)OC[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CO)C(=O)O)OC(C)=O.

What is the InChIKey of (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is MUPSWMAAJNKWDS-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H30N2O10S/c1-10(22)28-7-12(29-11(2)23)8-31-9-14(20-17(27)30-18(3,4)5)15(24)19-13(6-21)16(25)26/h12-14,21H,6-9H2,1-5H3,(H,19,24)(H,20,27)(H,25,26)/t12-,13+,14+/m1/s1.

What are the key properties of (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 466.51 g/mol, XLogP of -0.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-3-[(2R)-2,3-diacetyloxypropyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 126540488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).