[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid

C21H30BN3O4 — CID 165382044

IUPAC[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1CC1)B(O)O
InChIInChI=1S/C21H30BN3O4/c1-13(2)9-19(22(28)29)25-21(27)18(24-20(26)10-14-7-8-14)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,23,28-29H,7-11H2,1-2H3,(H,24,26)(H,25,27)/t18-,19-/m0/s1
InChIKeyIBGSOHMFAYXQIO-OALUTQOASA-N
MW399.30 g/mol
LogP1.54
Rot. Bonds10

About [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 165382044) has the molecular formula C21H30BN3O4 and a molecular weight of 399.30 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID165382044
Molecular FormulaC21H30BN3O4
Molecular Weight399.30 g/mol
Exact Mass399.23
IUPAC Name[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1CC1)B(O)O
InChIInChI=1S/C21H30BN3O4/c1-13(2)9-19(22(28)29)25-21(27)18(24-20(26)10-14-7-8-14)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,23,28-29H,7-11H2,1-2H3,(H,24,26)(H,25,27)/t18-,19-/m0/s1
InChIKeyIBGSOHMFAYXQIO-OALUTQOASA-N
XLogP1.54
TPSA114.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
(2S)-2-(carbamoylamino)-N-[(1R)-1-cyclopropylethyl]-3-(1H-indol-3-yl)propanamide
CID 33044135
2-(carbamoylamino)-N-(1-cyclopropylethyl)-3-(1H-indol-3-yl)propanamide
CID 71902105
2-[(1R)-1-[[2-[(2-cyclohexylacetyl)amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxylic acid
CID 67777360
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71390931
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18489027
[(1R)-1-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutyl]boronic acid
CID 167613726
N-[(2S)-1-anilino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methylbutanamide
CID 110286559
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid (CID 165382044) is [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1CC1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is IBGSOHMFAYXQIO-OALUTQOASA-N. The full InChI is InChI=1S/C21H30BN3O4/c1-13(2)9-19(22(28)29)25-21(27)18(24-20(26)10-14-7-8-14)11-15-12-23-17-6-4-3-5-16(15)17/h3-6,12-14,18-19,23,28-29H,7-11H2,1-2H3,(H,24,26)(H,25,27)/t18-,19-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 399.30 g/mol, XLogP of 1.54, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[(2-cyclopropylacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 165382044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).