(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid

C12H26BN3O5 — CID 155588981

IUPAC(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid
SMILESCC(C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C12H26BN3O5/c1-7(2)9(14)11(17)16-6-8(10(15)12(18)19)4-3-5-13(20)21/h7-10,20-21H,3-6,14-15H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,10-/m0/s1
InChIKeyPVCSOTMBZOCKKD-GUBZILKMSA-N
MW303.17 g/mol
LogP-1.63
Rot. Bonds10

About (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid

(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid (PubChem CID 155588981) has the molecular formula C12H26BN3O5 and a molecular weight of 303.17 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid
PubChem CID155588981
Molecular FormulaC12H26BN3O5
Molecular Weight303.17 g/mol
Exact Mass303.20
IUPAC Name(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid
SMILESCC(C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIInChI=1S/C12H26BN3O5/c1-7(2)9(14)11(17)16-6-8(10(15)12(18)19)4-3-5-13(20)21/h7-10,20-21H,3-6,14-15H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,10-/m0/s1
InChIKeyPVCSOTMBZOCKKD-GUBZILKMSA-N
XLogP-1.63
TPSA158.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.17
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid with MolForge

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Related Compounds

(2S,3S)-2-amino-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-boronohexanoic acid
CID 155589026
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963
(2S)-3-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxypropanoic acid
CID 107835890
(2S,3R)-2-amino-6-borono-3-[(diaminomethylideneamino)methyl]hexanoic acid
CID 163209433
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
5-[(2-amino-3-methylbutanoyl)amino]-2-methylpentanoic acid
CID 115867248
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 82688347
2-amino-N-(4-hydroxy-2-methylbutyl)-3-methylbutanamide
CID 66090902
4-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107836107
(2S)-2-amino-N-[8-[[(2S)-2-amino-3-methylbutanoyl]amino]octyl]-3-methylbutanamide
CID 101248769
(2S)-2-amino-N-(3-bromopropyl)-3-methylbutanamide
CID 139696005
2-amino-N-(3-hydroxy-2-methylpropyl)-3-methylbutanamide
CID 65036026

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid (CID 155588981) is (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid is CC(C)[C@H](N)C(=O)NC[C@H](CCCB(O)O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid?
The InChIKey is PVCSOTMBZOCKKD-GUBZILKMSA-N. The full InChI is InChI=1S/C12H26BN3O5/c1-7(2)9(14)11(17)16-6-8(10(15)12(18)19)4-3-5-13(20)21/h7-10,20-21H,3-6,14-15H2,1-2H3,(H,16,17)(H,18,19)/t8-,9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid?
(2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid has a molecular weight of 303.17 g/mol, XLogP of -1.63, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-6-boronohexanoic acid is sourced from PubChem (CID 155588981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).