(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid

C16H25NO6 — CID 170444434

IUPAC(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid
SMILESCC(C)O[C@H](C(=O)OCO[C@H](C(=O)O)c1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C16H25NO6/c1-10(2)23-13(16(3,4)5)15(20)22-9-21-12(14(18)19)11-6-7-17-8-11/h6-8,10,12-13,17H,9H2,1-5H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyUAYDVGHSYKEHEZ-QWHCGFSZSA-N
MW327.38 g/mol
LogP2.50
Rot. Bonds8

About (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid

(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid (PubChem CID 170444434) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid
PubChem CID170444434
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid
SMILESCC(C)O[C@H](C(=O)OCO[C@H](C(=O)O)c1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C16H25NO6/c1-10(2)23-13(16(3,4)5)15(20)22-9-21-12(14(18)19)11-6-7-17-8-11/h6-8,10,12-13,17H,9H2,1-5H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyUAYDVGHSYKEHEZ-QWHCGFSZSA-N
XLogP2.50
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methoxy-2-(1H-pyrrol-3-yl)acetic acid
CID 170443503
(2S)-2-[[(2S)-2-cyclopropyloxy-3,3-dimethylbutanoyl]oxymethoxy]-2-(furan-2-yl)acetic acid
CID 170444436
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
2-[methylamino(1H-pyrrol-3-yl)methyl]butanoic acid
CID 116959709
4-(dimethylamino)-2-methyl-4-(1H-pyrrol-3-yl)butanoic acid
CID 116908269
2-(1H-pyrrol-3-yl)propan-1-amine
CID 82280053
tert-butyl N-[2-(methylamino)-2-(1H-pyrrol-3-yl)ethyl]carbamate
CID 116861272
methyl 2-(dimethylamino)-2-(1H-pyrrol-3-yl)acetate
CID 116857108
3,4,4-trimethyl-1-(1H-pyrrol-3-yl)pentan-1-one
CID 63834120
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
CID 115250331
3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116934629
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid?
The IUPAC name of (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid (CID 170444434) is (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid is CC(C)O[C@H](C(=O)OCO[C@H](C(=O)O)c1cc[nH]c1)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid?
The InChIKey is UAYDVGHSYKEHEZ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25NO6/c1-10(2)23-13(16(3,4)5)15(20)22-9-21-12(14(18)19)11-6-7-17-8-11/h6-8,10,12-13,17H,9H2,1-5H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid?
(2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid has a molecular weight of 327.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3,3-dimethyl-2-propan-2-yloxybutanoyl]oxymethoxy]-2-(1H-pyrrol-3-yl)acetic acid is sourced from PubChem (CID 170444434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).