(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide

C22H28N4O3S — CID 57295528

About (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide

(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57295528) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 57295528
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCC[C@@H]2N(N)CCCS
• InChI: InChI=1S/C22H28N4O3S/c23-21(27)18(14-15-6-2-1-3-7-15)25-22(28)17-9-4-8-16-19(10-12-29-20(16)17)26(24)11-5-13-30/h1-4,6-9,18-19,30H,5,10-14,24H2,(H2,23,27)(H,25,28)/t18-,19-/m0/s1
• InChIKey: NPSXWSBJOVQNKV-OALUTQOASA-N
• XLogP: 1.83
• TPSA: 110.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57295528) is (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1OCC[C@@H]2N(N)CCCS.

What is the InChIKey of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is NPSXWSBJOVQNKV-OALUTQOASA-N. The full InChI is InChI=1S/C22H28N4O3S/c23-21(27)18(14-15-6-2-1-3-7-15)25-22(28)17-9-4-8-16-19(10-12-29-20(16)17)26(24)11-5-13-30/h1-4,6-9,18-19,30H,5,10-14,24H2,(H2,23,27)(H,25,28)/t18-,19-/m0/s1.

What are the key properties of (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide?

(4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[amino(3-sulfanylpropyl)amino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57295528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).