(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid

C28H29N5O12 — CID 118292786

About (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid

(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid (PubChem CID 118292786) has the molecular formula C28H29N5O12 and a molecular weight of 627.56 g/mol. Its IUPAC name is (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
• PubChem CID: 118292786
• Molecular Formula: C28H29N5O12
• Molecular Weight: 627.56 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1
• InChI: InChI=1S/C28H29N5O12/c29-27(30)31-16-5-1-15(2-6-16)26(43)44-17-7-3-14(4-8-21(34)32-19(25(41)42)10-22(35)36)18(9-17)20-11-28(45-33-20,12-23(37)38)13-24(39)40/h1-3,5-7,9,19H,4,8,10-13H2,(H,32,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H4,29,30,31)/t19-/m0/s1
• InChIKey: ZRCLUWZNKCYGCK-IBGZPJMESA-N
• XLogP: 0.60
• TPSA: 290.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.56
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid (CID 118292786) is (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.

What is the InChIKey of (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid?

The InChIKey is ZRCLUWZNKCYGCK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N5O12/c29-27(30)31-16-5-1-15(2-6-16)26(43)44-17-7-3-14(4-8-21(34)32-19(25(41)42)10-22(35)36)18(9-17)20-11-28(45-33-20,12-23(37)38)13-24(39)40/h1-3,5-7,9,19H,4,8,10-13H2,(H,32,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H4,29,30,31)/t19-/m0/s1.

What are the key properties of (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid?

(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid has a molecular weight of 627.56 g/mol, XLogP of 0.60, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid is sourced from PubChem (CID 118292786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).