(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide

C19H36BN3O5S — CID 70337234

IUPAC(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CNS(C)(=O)=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H36BN3O5S/c1-11(2)7-16(23-17(24)13(21)10-22-29(6,25)26)20-27-15-9-12-8-14(18(12,3)4)19(15,5)28-20/h11-16,22H,7-10,21H2,1-6H3,(H,23,24)/t12-,13-,14-,15?,16-,19-/m0/s1
InChIKeyMMHCBSPZHNDQBE-ZCBSRUMOSA-N
MW429.39 g/mol
LogP0.66
Rot. Bonds8

About (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide

(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide (PubChem CID 70337234) has the molecular formula C19H36BN3O5S and a molecular weight of 429.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
PubChem CID70337234
Molecular FormulaC19H36BN3O5S
Molecular Weight429.39 g/mol
Exact Mass429.25
IUPAC Name(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CNS(C)(=O)=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H36BN3O5S/c1-11(2)7-16(23-17(24)13(21)10-22-29(6,25)26)20-27-15-9-12-8-14(18(12,3)4)19(15,5)28-20/h11-16,22H,7-10,21H2,1-6H3,(H,23,24)/t12-,13-,14-,15?,16-,19-/m0/s1
InChIKeyMMHCBSPZHNDQBE-ZCBSRUMOSA-N
XLogP0.66
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide (CID 70337234) is (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide is CC(C)C[C@H](NC(=O)[C@@H](N)CNS(C)(=O)=O)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The InChIKey is MMHCBSPZHNDQBE-ZCBSRUMOSA-N. The full InChI is InChI=1S/C19H36BN3O5S/c1-11(2)7-16(23-17(24)13(21)10-22-29(6,25)26)20-27-15-9-12-8-14(18(12,3)4)19(15,5)28-20/h11-16,22H,7-10,21H2,1-6H3,(H,23,24)/t12-,13-,14-,15?,16-,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
(2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide has a molecular weight of 429.39 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(methanesulfonamido)-N-[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide is sourced from PubChem (CID 70337234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).