(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid

C17H25NO6S — CID 67170636

IUPAC(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
SMILESCCC(=O)O[C@H](OC(=O)NC[C@H](Cc1sccc1C)C(=O)O)C(C)C
InChIInChI=1S/C17H25NO6S/c1-5-14(19)23-16(10(2)3)24-17(22)18-9-12(15(20)21)8-13-11(4)6-7-25-13/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,18,22)(H,20,21)/t12-,16+/m0/s1
InChIKeyHVVLWYAIDYMGQZ-BLLLJJGKSA-N
MW371.46 g/mol
LogP2.96
Rot. Bonds9

About (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid

(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid (PubChem CID 67170636) has the molecular formula C17H25NO6S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
PubChem CID67170636
Molecular FormulaC17H25NO6S
Molecular Weight371.46 g/mol
Exact Mass371.14
IUPAC Name(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
SMILESCCC(=O)O[C@H](OC(=O)NC[C@H](Cc1sccc1C)C(=O)O)C(C)C
InChIInChI=1S/C17H25NO6S/c1-5-14(19)23-16(10(2)3)24-17(22)18-9-12(15(20)21)8-13-11(4)6-7-25-13/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,18,22)(H,20,21)/t12-,16+/m0/s1
InChIKeyHVVLWYAIDYMGQZ-BLLLJJGKSA-N
XLogP2.96
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
CID 67173002
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
2-hydroxy-3-(3-methylthiophen-2-yl)propanoic acid
CID 21313688
3-(3-methylthiophen-2-yl)-2-phenylpropanoic acid
CID 79014830
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
2-[(1S,5S,6S)-3-methyl-6-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171216
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115588265
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
2-[(4-ethoxyphenyl)methyl]-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 119232009
2-methyl-1-(3-methylthiophen-2-yl)heptan-4-one
CID 83929151
2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
CID 115186004
2-(4-aminophenyl)-3-(3-methylthiophen-2-yl)propanoic acid
CID 83951611

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid (CID 67170636) is (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid is CCC(=O)O[C@H](OC(=O)NC[C@H](Cc1sccc1C)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid?
The InChIKey is HVVLWYAIDYMGQZ-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H25NO6S/c1-5-14(19)23-16(10(2)3)24-17(22)18-9-12(15(20)21)8-13-11(4)6-7-25-13/h6-7,10,12,16H,5,8-9H2,1-4H3,(H,18,22)(H,20,21)/t12-,16+/m0/s1.
What are the key properties of (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid?
(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid has a molecular weight of 371.46 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid is sourced from PubChem (CID 67170636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).