(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid

C12H23N3O5 — CID 107840936

IUPAC(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCC(C)CNC(=O)CCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)7-15-10(17)4-6-14-12(20)13-5-3-9(16)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,20)/t9-/m0/s1
InChIKeyLQUICTVDRNWJAW-VIFPVBQESA-N
MW289.33 g/mol
LogP-0.72
Rot. Bonds9

About (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid

(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid (PubChem CID 107840936) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
PubChem CID107840936
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCC(C)CNC(=O)CCNC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(2)7-15-10(17)4-6-14-12(20)13-5-3-9(16)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,20)/t9-/m0/s1
InChIKeyLQUICTVDRNWJAW-VIFPVBQESA-N
XLogP-0.72
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107840927
(2S)-2-hydroxy-4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 107836313
4-(2,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107840202
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007416
4-(4-aminopentanoylamino)-2-hydroxybutanoic acid
CID 107836031
3-hydroxy-2-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 113410923
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
2-hydroxy-4-(4-methoxypentanoylamino)butanoic acid
CID 107832505
(2S)-4-(2-cyclopropylpropylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841065
4-(3,3-dimethylbutylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid (CID 107840936) is (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid is CC(C)CNC(=O)CCNC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The InChIKey is LQUICTVDRNWJAW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(2)7-15-10(17)4-6-14-12(20)13-5-3-9(16)11(18)19/h8-9,16H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,20)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of -0.72, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 107840936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).