[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium

C14H21N2O7+ — CID 165386929

IUPAC[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/p+1/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-O
MW329.33 g/mol
LogP-1.60
Rot. Bonds9

About [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium

[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium (PubChem CID 165386929) has the molecular formula C14H21N2O7+ and a molecular weight of 329.33 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium
PubChem CID165386929
Molecular FormulaC14H21N2O7+
Molecular Weight329.33 g/mol
Exact Mass329.13
IUPAC Name[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)O
InChIInChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/p+1/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-O
XLogP-1.60
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium (CID 165386929) is [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium is C=C(C)C(=O)OC[C@H](NC(=O)[C@@H]([NH3+])COC(=O)C(=C)C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium?
The InChIKey is XCRQURMEPRHMPO-UWVGGRQHSA-O. The full InChI is InChI=1S/C14H20N2O7/c1-7(2)13(20)22-5-9(15)11(17)16-10(12(18)19)6-23-14(21)8(3)4/h9-10H,1,3,5-6,15H2,2,4H3,(H,16,17)(H,18,19)/p+1/t9-,10-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium?
[(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium has a molecular weight of 329.33 g/mol, XLogP of -1.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-carboxy-2-(2-methylprop-2-enoyloxy)ethyl]amino]-3-(2-methylprop-2-enoyloxy)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 165386929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).