[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid

C8H12N2O7 — CID 87730064

IUPAC[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)OC(=O)[C@H](C)NC(=O)O
InChIInChI=1S/C8H12N2O7/c1-3(9-7(13)14)5(11)17-6(12)4(2)10-8(15)16/h3-4,9-10H,1-2H3,(H,13,14)(H,15,16)/t3-,4-/m0/s1
InChIKeyGNWDDDINCIDABX-IMJSIDKUSA-N
MW248.19 g/mol
LogP-0.63
Rot. Bonds4

About [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 87730064) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid
PubChem CID87730064
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)OC(=O)[C@H](C)NC(=O)O
InChIInChI=1S/C8H12N2O7/c1-3(9-7(13)14)5(11)17-6(12)4(2)10-8(15)16/h3-4,9-10H,1-2H3,(H,13,14)(H,15,16)/t3-,4-/m0/s1
InChIKeyGNWDDDINCIDABX-IMJSIDKUSA-N
XLogP-0.63
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid (CID 87730064) is [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)OC(=O)[C@H](C)NC(=O)O.
What is the InChIKey of [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is GNWDDDINCIDABX-IMJSIDKUSA-N. The full InChI is InChI=1S/C8H12N2O7/c1-3(9-7(13)14)5(11)17-6(12)4(2)10-8(15)16/h3-4,9-10H,1-2H3,(H,13,14)(H,15,16)/t3-,4-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 248.19 g/mol, XLogP of -0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-(carboxyamino)propanoyl]oxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 87730064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).