(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide

C19H29N3O6 — CID 59873545

IUPAC(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(C(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C19H29N3O6/c1-11(2)19(26,12(3)16(23)22-27)18(25)21-15(17(24)20-4)10-13-6-8-14(28-5)9-7-13/h6-9,11-12,15,26-27H,10H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t12-,15+,19+/m1/s1
InChIKeySSNOXSWRPUYSSL-YFROIQMUSA-N
MW395.46 g/mol
LogP-0.00
Rot. Bonds9

About (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide

(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide (PubChem CID 59873545) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
PubChem CID59873545
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(C(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C19H29N3O6/c1-11(2)19(26,12(3)16(23)22-27)18(25)21-15(17(24)20-4)10-13-6-8-14(28-5)9-7-13/h6-9,11-12,15,26-27H,10H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t12-,15+,19+/m1/s1
InChIKeySSNOXSWRPUYSSL-YFROIQMUSA-N
XLogP-0.00
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
CID 59873538
(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
CID 70364342
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
CID 154362917
tert-butyl N-[(2S)-3-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-sulfanylpropyl]carbamate
CID 10962426
[(1R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutyl]phosphonic acid
CID 10390023
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
S-[(2R)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl] ethanethioate
CID 10995356
1-[2-(hydroxyamino)-2-oxoethyl]-N-[3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,3-dihydroindene-1-carboxamide
CID 22946164
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 101267303

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide?
The IUPAC name of (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide (CID 59873545) is (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide.
What is the SMILES notation for (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide?
The canonical SMILES for (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(C(C)C)[C@H](C)C(=O)NO.
What is the InChIKey of (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide?
The InChIKey is SSNOXSWRPUYSSL-YFROIQMUSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-11(2)19(26,12(3)16(23)22-27)18(25)21-15(17(24)20-4)10-13-6-8-14(28-5)9-7-13/h6-9,11-12,15,26-27H,10H2,1-5H3,(H,20,24)(H,21,25)(H,22,23)/t12-,15+,19+/m1/s1.
What are the key properties of (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide?
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide has a molecular weight of 395.46 g/mol, XLogP of -0.00, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-propan-2-ylbutanediamide is sourced from PubChem (CID 59873545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).