(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid

C21H35N4O15PS2 — CID 173304103

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid (PubChem CID 173304103) has the molecular formula C21H35N4O15PS2 and a molecular weight of 678.63 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid
• PubChem CID: 173304103
• Molecular Formula: C21H35N4O15PS2
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.13
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid
• SMILES: NC(CS)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(O)c1ccccc1.O=P(O)(O)O
• InChI: InChI=1S/C10H17N3O6S.C8H8O3.C3H7NO2S.H3O4P/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;9-7(8(10)11)6-4-2-1-3-5-6;4-2(1-7)3(5)6;1-5(2,3)4/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-5,7,9H,(H,10,11);2,7H,1,4H2,(H,5,6);(H3,1,2,3,4)/t5-,6-;;;/m0.../s1
• InChIKey: AQHMMGRICDOSPG-VDBFCSKJSA-N
• XLogP: -3.00
• TPSA: 357.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid (CID 173304103) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid is NC(CS)C(=O)O.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.O=C(O)C(O)c1ccccc1.O=P(O)(O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid?

The InChIKey is AQHMMGRICDOSPG-VDBFCSKJSA-N. The full InChI is InChI=1S/C10H17N3O6S.C8H8O3.C3H7NO2S.H3O4P/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;9-7(8(10)11)6-4-2-1-3-5-6;4-2(1-7)3(5)6;1-5(2,3)4/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1-5,7,9H,(H,10,11);2,7H,1,4H2,(H,5,6);(H3,1,2,3,4)/t5-,6-;;;/m0.../s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid has a molecular weight of 678.63 g/mol, XLogP of -3.00, 13 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2-amino-3-sulfanylpropanoic acid;2-hydroxy-2-phenylacetic acid;phosphoric acid is sourced from PubChem (CID 173304103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).