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

C20H31N3O6 — CID 59873538

IUPAC(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C20H31N3O6/c1-12(2)11-20(27,13(3)17(24)23-28)19(26)22-16(18(25)21-4)10-14-6-8-15(29-5)9-7-14/h6-9,12-13,16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/t13-,16+,20+/m1/s1
InChIKeyAKOUBNOPSOYPDV-PSGMQZRDSA-N
MW409.48 g/mol
LogP0.39
Rot. Bonds10

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

(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide (PubChem CID 59873538) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 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-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
PubChem CID59873538
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(CC(C)C)[C@H](C)C(=O)NO
InChIInChI=1S/C20H31N3O6/c1-12(2)11-20(27,13(3)17(24)23-28)19(26)22-16(18(25)21-4)10-14-6-8-15(29-5)9-7-14/h6-9,12-13,16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/t13-,16+,20+/m1/s1
InChIKeyAKOUBNOPSOYPDV-PSGMQZRDSA-N
XLogP0.39
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 50.39
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-propan-2-ylbutanediamide
CID 59873545
N-[3-(2,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-N',2-dihydroxy-3-methyl-2-(2-methylpropyl)butanediamide
CID 22946234
2-[2-chloro-6-[(4-methoxyphenyl)methylsulfanyl]phenyl]-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2,4-dimethylpentanamide
CID 154362917
(E)-3-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhex-2-enoic acid
CID 70364342
[(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)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
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
(2S)-2-[[4-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-6-methylheptanoyl]amino]-4-methyl-3-sulfanylpentanoic acid
CID 22843660
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
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

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-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide (CID 59873538) is (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide.
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-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@](O)(CC(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-(2-methylpropyl)butanediamide?
The InChIKey is AKOUBNOPSOYPDV-PSGMQZRDSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-12(2)11-20(27,13(3)17(24)23-28)19(26)22-16(18(25)21-4)10-14-6-8-15(29-5)9-7-14/h6-9,12-13,16,27-28H,10-11H2,1-5H3,(H,21,25)(H,22,26)(H,23,24)/t13-,16+,20+/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-(2-methylpropyl)butanediamide?
(2S,3S)-N',2-dihydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropyl)butanediamide has a molecular weight of 409.48 g/mol, XLogP of 0.39, 10 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-(2-methylpropyl)butanediamide is sourced from PubChem (CID 59873538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).