(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid

C9H17N3O4 — CID 67154203

IUPAC(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C9H17N3O4/c10-7(8(13)14)5-11-9(15)12-6-1-3-16-4-2-6/h6-7H,1-5,10H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1
InChIKeyUQOKVAIGGLSACU-ZETCQYMHSA-N
MW231.25 g/mol
LogP-1.12
Rot. Bonds4

About (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid

(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid (PubChem CID 67154203) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid
PubChem CID67154203
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)NC1CCOCC1)C(=O)O
InChIInChI=1S/C9H17N3O4/c10-7(8(13)14)5-11-9(15)12-6-1-3-16-4-2-6/h6-7H,1-5,10H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1
InChIKeyUQOKVAIGGLSACU-ZETCQYMHSA-N
XLogP-1.12
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid
CID 70945523
4-amino-5-(oxan-4-ylamino)-5-oxopentanoic acid
CID 64896395
(2S)-2-amino-3-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoylamino]propanoic acid
CID 166506978
1-(2-methyl-3-phenylpropyl)-3-(oxan-4-yl)urea
CID 110608624
(2R)-3-hydroxy-2-(oxan-4-ylcarbamoylamino)propanoic acid
CID 80756963
2-amino-4-methyl-N-(oxan-4-yl)pentanamide
CID 43610149
1-cyclobutyl-3-(oxan-4-yl)urea
CID 115617670
(2R)-4-hydroxy-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 107826347
2-(oxan-4-ylcarbamoylamino)pentanedioic acid
CID 61202775
4-methyl-2-(oxan-4-ylcarbamoylamino)pentanoic acid
CID 61202405
(2R)-3-methyl-2-(oxan-4-ylcarbamoylamino)butanoic acid
CID 79010158
1-(2-amino-4,4-dimethylpentyl)-3-cyclopropylurea
CID 107158915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid (CID 67154203) is (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid is N[C@@H](CNC(=O)NC1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid?
The InChIKey is UQOKVAIGGLSACU-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O4/c10-7(8(13)14)5-11-9(15)12-6-1-3-16-4-2-6/h6-7H,1-5,10H2,(H,13,14)(H2,11,12,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid?
(2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(oxan-4-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 67154203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).