(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid

C12H16N2O7 — CID 165386940

IUPAC(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid
SMILESC=CC(=O)OC[C@H](NC(=O)[C@@H](N)COC(=O)C=C)C(=O)O
InChIInChI=1S/C12H16N2O7/c1-3-9(15)20-5-7(13)11(17)14-8(12(18)19)6-21-10(16)4-2/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyYGMCIRAWOASMEZ-YUMQZZPRSA-N
MW300.27 g/mol
LogP-1.66
Rot. Bonds9

About (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid

(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid (PubChem CID 165386940) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid
PubChem CID165386940
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid
SMILESC=CC(=O)OC[C@H](NC(=O)[C@@H](N)COC(=O)C=C)C(=O)O
InChIInChI=1S/C12H16N2O7/c1-3-9(15)20-5-7(13)11(17)14-8(12(18)19)6-21-10(16)4-2/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,18,19)/t7-,8-/m0/s1
InChIKeyYGMCIRAWOASMEZ-YUMQZZPRSA-N
XLogP-1.66
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.66
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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Related Compounds

3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
CID 16718065
(2S)-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 14059342
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
(2S)-2-[(2-amino-3-methoxypropanoyl)amino]pentanedioic acid
CID 81089262
(2R)-2-(2-aminopent-4-enoylamino)pentanoic acid
CID 107565006
2-(2-prop-2-enoyloxyethoxymethyl)propanedioic acid
CID 172861993
(2R)-5-amino-2-[(2-amino-3-methoxypropanoyl)amino]-5-oxopentanoic acid
CID 107830338
2-[(2-amino-4-methylsulfonylbutanoyl)amino]-3-methoxypropanoic acid
CID 81078355
(2R)-2-acetamido-3-but-3-enoxypropanoic acid
CID 46900123
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid (CID 165386940) is (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid is C=CC(=O)OC[C@H](NC(=O)[C@@H](N)COC(=O)C=C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid?
The InChIKey is YGMCIRAWOASMEZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-3-9(15)20-5-7(13)11(17)14-8(12(18)19)6-21-10(16)4-2/h3-4,7-8H,1-2,5-6,13H2,(H,14,17)(H,18,19)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid?
(2S)-2-[[(2S)-2-amino-3-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid has a molecular weight of 300.27 g/mol, XLogP of -1.66, 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-prop-2-enoyloxypropanoyl]amino]-3-prop-2-enoyloxypropanoic acid is sourced from PubChem (CID 165386940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).