(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide

C21H31N3O5 — CID 71458014

IUPAC(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide
SMILESCC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C21H31N3O5/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/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
InChIKeyXJXBTXINGWHTHD-RJCAOGMDSA-N
MW405.50 g/mol
LogP0.68
Rot. Bonds7

About (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide

(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide (PubChem CID 71458014) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide
PubChem CID71458014
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide
SMILESCC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O
InChIInChI=1S/C21H31N3O5/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/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1
InChIKeyXJXBTXINGWHTHD-RJCAOGMDSA-N
XLogP0.68
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 50.68
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 (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]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 (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide?
The IUPAC name of (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide (CID 71458014) is (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide.
What is the SMILES notation for (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide?
The canonical SMILES for (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide is CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O.
What is the InChIKey of (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide?
The InChIKey is XJXBTXINGWHTHD-RJCAOGMDSA-N. The full InChI is InChI=1S/C21H31N3O5/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/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide?
(3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide has a molecular weight of 405.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]butanediamide is sourced from PubChem (CID 71458014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).