(2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C46H70N8O13 — CID 160836518

About (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 160836518) has the molecular formula C46H70N8O13 and a molecular weight of 943.11 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 160836518
• Molecular Formula: C46H70N8O13
• Molecular Weight: 943.11 g/mol
• Exact Mass: 942.51
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C.C.C[C@@H](O)[C@H](N)C(N)=O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(N)=O.O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H30N4O6.C18H22N2O5.C4H10N2O2.2CH4/c1-14(27)18(19(23)28)24-20(29)16-9-5-11-25(16)21(30)17-10-6-12-26(17)22(31)32-13-15-7-3-2-4-8-15;21-16(19-10-5-9-15(19)17(22)23)14-8-4-11-20(14)18(24)25-12-13-6-2-1-3-7-13;1-2(7)3(5)4(6)8;;/h2-4,7-8,14,16-18,27H,5-6,9-13H2,1H3,(H2,23,28)(H,24,29);1-3,6-7,14-15H,4-5,8-12H2,(H,22,23);2-3,7H,5H2,1H3,(H2,6,8);2*1H4/t14-,16+,17+,18+;14-,15-;2-,3+;;/m101../s1
• InChIKey: SHMCKMYOROEBHR-CIHBXKKXSA-N
• XLogP: 1.44
• TPSA: 318.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.11
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 160836518) is (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is C.C.C[C@@H](O)[C@H](N)C(N)=O.C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(N)=O.O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SHMCKMYOROEBHR-CIHBXKKXSA-N. The full InChI is InChI=1S/C22H30N4O6.C18H22N2O5.C4H10N2O2.2CH4/c1-14(27)18(19(23)28)24-20(29)16-9-5-11-25(16)21(30)17-10-6-12-26(17)22(31)32-13-15-7-3-2-4-8-15;21-16(19-10-5-9-15(19)17(22)23)14-8-4-11-20(14)18(24)25-12-13-6-2-1-3-7-13;1-2(7)3(5)4(6)8;;/h2-4,7-8,14,16-18,27H,5-6,9-13H2,1H3,(H2,23,28)(H,24,29);1-3,6-7,14-15H,4-5,8-12H2,(H,22,23);2-3,7H,5H2,1H3,(H2,6,8);2*1H4/t14-,16+,17+,18+;14-,15-;2-,3+;;/m101../s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 943.11 g/mol, XLogP of 1.44, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxybutanamide;benzyl (2S)-2-[(2S)-2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate;methane;(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160836518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).