(2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C19H31N9O10S2 — CID 172973211

About (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 172973211) has the molecular formula C19H31N9O10S2 and a molecular weight of 609.64 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 172973211
• Molecular Formula: C19H31N9O10S2
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.16
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: C[C@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H31N9O10S2/c1-8(28-40(35,36)37)11(13(29)24-9(15(31)32)5-4-6-23-17(20)21)26-14(30)12(10-7-39-18(22)25-10)27-38-19(2,3)16(33)34/h7-9,11,28H,4-6H2,1-3H3,(H2,22,25)(H,24,29)(H,26,30)(H,31,32)(H,33,34)(H4,20,21,23)(H,35,36,37)/b27-12-/t8-,9-,11-/m0/s1
• InChIKey: FVFFZPPZQJFDLT-HDBICBEVSA-N
• XLogP: -2.80
• TPSA: 324.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 172973211) is (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is C[C@H](NS(=O)(=O)O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c1csc(N)n1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FVFFZPPZQJFDLT-HDBICBEVSA-N. The full InChI is InChI=1S/C19H31N9O10S2/c1-8(28-40(35,36)37)11(13(29)24-9(15(31)32)5-4-6-23-17(20)21)26-14(30)12(10-7-39-18(22)25-10)27-38-19(2,3)16(33)34/h7-9,11,28H,4-6H2,1-3H3,(H2,22,25)(H,24,29)(H,26,30)(H,31,32)(H,33,34)(H4,20,21,23)(H,35,36,37)/b27-12-/t8-,9-,11-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 609.64 g/mol, XLogP of -2.80, 16 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 172973211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).