[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid

C27H33BN2O5 — CID 44582997

IUPAC[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)N(C)C(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C27H33BN2O5/c1-19(2)16-25(28(33)34)29-26(31)24(17-22-14-9-13-21-12-7-8-15-23(21)22)30(3)27(32)35-18-20-10-5-4-6-11-20/h4-15,19,24-25,33-34H,16-18H2,1-3H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyMHKWVAKGEAIJFL-DQEYMECFSA-N
MW476.38 g/mol
LogP3.56
Rot. Bonds10

About [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (PubChem CID 44582997) has the molecular formula C27H33BN2O5 and a molecular weight of 476.38 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
PubChem CID44582997
Molecular FormulaC27H33BN2O5
Molecular Weight476.38 g/mol
Exact Mass476.25
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)N(C)C(=O)OCc1ccccc1)B(O)O
InChIInChI=1S/C27H33BN2O5/c1-19(2)16-25(28(33)34)29-26(31)24(17-22-14-9-13-21-12-7-8-15-23(21)22)30(3)27(32)35-18-20-10-5-4-6-11-20/h4-15,19,24-25,33-34H,16-18H2,1-3H3,(H,29,31)/t24-,25-/m0/s1
InChIKeyMHKWVAKGEAIJFL-DQEYMECFSA-N
XLogP3.56
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid with MolForge

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Related Compounds

Flovagatran
CID 9871747
[(S)-1-((S)-1-Benzyl-2-oxo-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 455772
Cbz-(2-Nal)-Leu-Leu-H
CID 489996
Cbz-2Nal-1Nal-Leu-al
CID 44341828
[1-(1-Formyl-2-phenyl-ethylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester(Cbz-Phe-Phe-CHO)
CID 44342482
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
CID 44583045
[(1R)-3-methyl-1-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl]boronic acid
CID 44583177
[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 137660779
Cbz-Leu-Leu-(2-Nal)-H
CID 489995
(S)-2-Acetylamino-3-naphthalen-1-yl-propionic acid 3,5-dimethyl-benzyl ester
CID 10045010
(S)-2-Acetylamino-3-naphthalen-2-yl-propionic acid 3,5-dimethyl-benzyl ester
CID 10429546
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 71544384

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid (CID 44582997) is [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)N(C)C(=O)OCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
The InChIKey is MHKWVAKGEAIJFL-DQEYMECFSA-N. The full InChI is InChI=1S/C27H33BN2O5/c1-19(2)16-25(28(33)34)29-26(31)24(17-22-14-9-13-21-12-7-8-15-23(21)22)30(3)27(32)35-18-20-10-5-4-6-11-20/h4-15,19,24-25,33-34H,16-18H2,1-3H3,(H,29,31)/t24-,25-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid has a molecular weight of 476.38 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-naphthalen-1-ylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 44582997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).