(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid

C9H17N3O5 — CID 106279144

IUPAC(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCC(C)(CNC(=O)NC[C@H](O)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-9(2,7(10)16)4-12-8(17)11-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1
InChIKeyKMJSNFSJDOLTDW-YFKPBYRVSA-N
MW247.25 g/mol
LogP-1.76
Rot. Bonds6

About (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid

(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 106279144) has the molecular formula C9H17N3O5 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID106279144
Molecular FormulaC9H17N3O5
Molecular Weight247.25 g/mol
Exact Mass247.12
IUPAC Name(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCC(C)(CNC(=O)NC[C@H](O)C(=O)O)C(N)=O
InChIInChI=1S/C9H17N3O5/c1-9(2,7(10)16)4-12-8(17)11-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1
InChIKeyKMJSNFSJDOLTDW-YFKPBYRVSA-N
XLogP-1.76
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 106279290
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
(2S)-3-[2-(carbamoylamino)ethylcarbamoylamino]-2-hydroxypropanoic acid
CID 107840831
2,2-dimethyl-3-[[(2R)-2-phenylbutyl]carbamoylamino]propanamide
CID 95570545
(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-4-hydroxybutanoic acid
CID 106279185
2-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-oxoacetic acid
CID 104767621
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]oxyacetic acid
CID 106278948
(2S)-2-hydroxy-3-(3-methylbutylcarbamoylamino)propanoic acid
CID 107837964
(2S)-2-hydroxy-3-(2-methylpentan-2-ylcarbamoylamino)propanoic acid
CID 107841057
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid (CID 106279144) is (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid is CC(C)(CNC(=O)NC[C@H](O)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is KMJSNFSJDOLTDW-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H17N3O5/c1-9(2,7(10)16)4-12-8(17)11-3-5(13)6(14)15/h5,13H,3-4H2,1-2H3,(H2,10,16)(H,14,15)(H2,11,12,17)/t5-/m0/s1.
What are the key properties of (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid?
(2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 247.25 g/mol, XLogP of -1.76, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 106279144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).