(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid

C23H28N4O9S2 — CID 7134374

IUPAC(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C23H28N4O9S2/c24-20(30)15(11-13-5-2-1-3-6-13)25-21(31)16-12-14(26-38(35,36)17-7-4-10-37-17)8-9-27(16)22(32)18(28)19(29)23(33)34/h1-7,10,14-16,18-19,26,28-29H,8-9,11-12H2,(H2,24,30)(H,25,31)(H,33,34)/t14-,15+,16-,18-,19-/m0/s1
InChIKeyTYFCZZWIPFUUOY-MGGVOPSTSA-N
MW568.63 g/mol
LogP-1.59
Rot. Bonds11

About (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid

(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 7134374) has the molecular formula C23H28N4O9S2 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID7134374
Molecular FormulaC23H28N4O9S2
Molecular Weight568.63 g/mol
Exact Mass568.13
IUPAC Name(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C23H28N4O9S2/c24-20(30)15(11-13-5-2-1-3-6-13)25-21(31)16-12-14(26-38(35,36)17-7-4-10-37-17)8-9-27(16)22(32)18(28)19(29)23(33)34/h1-7,10,14-16,18-19,26,28-29H,8-9,11-12H2,(H2,24,30)(H,25,31)(H,33,34)/t14-,15+,16-,18-,19-/m0/s1
InChIKeyTYFCZZWIPFUUOY-MGGVOPSTSA-N
XLogP-1.59
TPSA216.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid (CID 7134374) is (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid is NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is TYFCZZWIPFUUOY-MGGVOPSTSA-N. The full InChI is InChI=1S/C23H28N4O9S2/c24-20(30)15(11-13-5-2-1-3-6-13)25-21(31)16-12-14(26-38(35,36)17-7-4-10-37-17)8-9-27(16)22(32)18(28)19(29)23(33)34/h1-7,10,14-16,18-19,26,28-29H,8-9,11-12H2,(H2,24,30)(H,25,31)(H,33,34)/t14-,15+,16-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid?
(2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 568.63 g/mol, XLogP of -1.59, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 7134374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).