(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

C12H24N6O6S — CID 71735875

About (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid

(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 71735875) has the molecular formula C12H24N6O6S and a molecular weight of 380.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• PubChem CID: 71735875
• Molecular Formula: C12H24N6O6S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.15
• IUPAC Name: (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
• SMILES: CC(O)[C@H](NC(=O)N[C@H](CNNC(=S)[C@@H](N)CO)CC(N)=O)C(=O)O
• InChI: InChI=1S/C12H24N6O6S/c1-5(20)9(11(22)23)17-12(24)16-6(2-8(14)21)3-15-18-10(25)7(13)4-19/h5-7,9,15,19-20H,2-4,13H2,1H3,(H2,14,21)(H,18,25)(H,22,23)(H2,16,17,24)/t5?,6-,7-,9-/m0/s1
• InChIKey: RFEARUXAXSSUNM-IQJSGTJYSA-N
• XLogP: -3.90
• TPSA: 212.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	-3.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid (CID 71735875) is (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)[C@H](NC(=O)N[C@H](CNNC(=S)[C@@H](N)CO)CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

The InChIKey is RFEARUXAXSSUNM-IQJSGTJYSA-N. The full InChI is InChI=1S/C12H24N6O6S/c1-5(20)9(11(22)23)17-12(24)16-6(2-8(14)21)3-15-18-10(25)7(13)4-19/h5-7,9,15,19-20H,2-4,13H2,1H3,(H2,14,21)(H,18,25)(H,22,23)(H2,16,17,24)/t5?,6-,7-,9-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid?

(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 380.43 g/mol, XLogP of -3.90, 11 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 71735875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).