(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid

C10H20N4O5 — CID 104966520

IUPAC(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCNC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H20N4O5/c1-6(15)7(8(16)17)13-9(18)11-4-5-12-10(19)14(2)3/h6-7,15H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H2,11,13,18)/t6-,7+/m1/s1
InChIKeyJDMMVMUATKDIJM-RQJHMYQMSA-N
MW276.29 g/mol
LogP-1.61
Rot. Bonds6

About (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966520) has the molecular formula C10H20N4O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966520
Molecular FormulaC10H20N4O5
Molecular Weight276.29 g/mol
Exact Mass276.14
IUPAC Name(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCNC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H20N4O5/c1-6(15)7(8(16)17)13-9(18)11-4-5-12-10(19)14(2)3/h6-7,15H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H2,11,13,18)/t6-,7+/m1/s1
InChIKeyJDMMVMUATKDIJM-RQJHMYQMSA-N
XLogP-1.61
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712
2-(2-ethylsulfonylethylcarbamoylamino)-3-hydroxybutanoic acid
CID 114111684
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727
3-hydroxy-2-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227727
(2S,3R)-3-hydroxy-2-(3-methoxypropylcarbamoylamino)butanoic acid
CID 104965839
(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966266
(2S,3R)-3-hydroxy-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104966114
(2S,3R)-2-[[3-(tert-butylamino)-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 104966552
3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114898904
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 104966520) is (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCCNC(=O)N(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is JDMMVMUATKDIJM-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H20N4O5/c1-6(15)7(8(16)17)13-9(18)11-4-5-12-10(19)14(2)3/h6-7,15H,4-5H2,1-3H3,(H,12,19)(H,16,17)(H2,11,13,18)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 276.29 g/mol, XLogP of -1.61, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).