(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid

C14H20N2O7 — CID 164671300

IUPAC(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H](N)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)/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-N
MW328.32 g/mol
LogP-0.88
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid

(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (PubChem CID 164671300) has the molecular formula C14H20N2O7 and a molecular weight of 328.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
PubChem CID164671300
Molecular FormulaC14H20N2O7
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
SMILESC=C(C)C(=O)OC[C@H](NC(=O)[C@@H](N)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)/t9-,10-/m0/s1
InChIKeyXCRQURMEPRHMPO-UWVGGRQHSA-N
XLogP-0.88
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid (CID 164671300) is (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is C=C(C)C(=O)OC[C@H](NC(=O)[C@@H](N)COC(=O)C(=C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
The InChIKey is XCRQURMEPRHMPO-UWVGGRQHSA-N. 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)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid?
(2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid has a molecular weight of 328.32 g/mol, XLogP of -0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid is sourced from PubChem (CID 164671300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).