(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

C21H27N3O5 — CID 10453674

IUPAC(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15-17,25,29H,11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
InChIKeyXHPRSCKHNNCQRZ-IXDOHACOSA-N
MW401.46 g/mol
LogP0.88
Rot. Bonds7

About (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (PubChem CID 10453674) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
PubChem CID10453674
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15-17,25,29H,11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1
InChIKeyXHPRSCKHNNCQRZ-IXDOHACOSA-N
XLogP0.88
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (CID 10453674) is (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O.
What is the InChIKey of (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The InChIKey is XHPRSCKHNNCQRZ-IXDOHACOSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-10,15-17,25,29H,11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17-/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide has a molecular weight of 401.46 g/mol, XLogP of 0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is sourced from PubChem (CID 10453674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).