(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

About (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 164889303) has the molecular formula C24H37N3O9S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name	(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID	164889303
Molecular Formula	C24H37N3O9S2
Molecular Weight	575.71 g/mol
Exact Mass	575.20
IUPAC Name	(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
SMILES	CC(C)C[C@H](NC(=O)OCC(C)(C)[S@@](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O
InChI	InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22-,37-/m0/s1
InChIKey	SNFBJKJTJOFDKW-VYMKTMRPSA-N
XLogP	0.93
TPSA	188.20 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The IUPAC name of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (CID 164889303) is (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The canonical SMILES for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is CC(C)C[C@H](NC(=O)OCC(C)(C)[S@@](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O.

What is the InChIKey of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

The InChIKey is SNFBJKJTJOFDKW-VYMKTMRPSA-N. The full InChI is InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22-,37-/m0/s1.

What are the key properties of (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid?

(1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 575.71 g/mol, XLogP of 0.93, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[2-methyl-2-[(S)-phenylsulfinyl]propoxy]carbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 164889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).