(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

About (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837821) has the molecular formula C16H32BN5O9S and a molecular weight of 481.34 g/mol. Its IUPAC name is (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID	164837821
Molecular Formula	C16H32BN5O9S
Molecular Weight	481.34 g/mol
Exact Mass	481.20
IUPAC Name	(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES	CCN([C@@H](CNC(=O)[C@H](C)N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1
InChI	InChI=1S/C16H32BN5O9S/c1-3-22(12(14(24)25)7-20-13(23)10(2)18)32(30,31)21-8-11(5-4-6-17(28)29)16(19,9-21)15(26)27/h10-12,28-29H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)(H,26,27)/t10-,11-,12-,16-/m0/s1
InChIKey	QEXADEYADQYUID-YWDSYVAPSA-N
XLogP	-3.56
TPSA	236.82 Å²
H-Bond Donors	7
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	-3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837821) is (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN([C@@H](CNC(=O)[C@H](C)N)C(=O)O)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1.

What is the InChIKey of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is QEXADEYADQYUID-YWDSYVAPSA-N. The full InChI is InChI=1S/C16H32BN5O9S/c1-3-22(12(14(24)25)7-20-13(23)10(2)18)32(30,31)21-8-11(5-4-6-17(28)29)16(19,9-21)15(26)27/h10-12,28-29H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)(H,26,27)/t10-,11-,12-,16-/m0/s1.

What are the key properties of (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 481.34 g/mol, XLogP of -3.56, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-amino-1-[[(1S)-2-[[(2S)-2-aminopropanoyl]amino]-1-carboxyethyl]-ethylsulfamoyl]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).