(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C12H23N3O5 — CID 104966552

IUPAC(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-7(16)9(10(18)19)14-11(20)13-6-5-8(17)15-12(2,3)4/h7,9,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)(H2,13,14,20)/t7-,9+/m1/s1
InChIKeyMJSQJZNPLWYWFH-APPZFPTMSA-N
MW289.33 g/mol
LogP-0.58
Rot. Bonds6

About (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966552) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966552
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCC(=O)NC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-7(16)9(10(18)19)14-11(20)13-6-5-8(17)15-12(2,3)4/h7,9,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)(H2,13,14,20)/t7-,9+/m1/s1
InChIKeyMJSQJZNPLWYWFH-APPZFPTMSA-N
XLogP-0.58
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
(2S)-2-[[2-(tert-butylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 115356620
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
CID 104965396
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 104966552) is (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCCC(=O)NC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is MJSQJZNPLWYWFH-APPZFPTMSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-7(16)9(10(18)19)14-11(20)13-6-5-8(17)15-12(2,3)4/h7,9,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)(H2,13,14,20)/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.58, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).