(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate

C18H22N2O6 — CID 54010967

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
SMILESCC(C)[C@@H](C(=O)On1c(O)ccc1O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O6/c1-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19(3)18(24)25-11-13-7-5-4-6-8-13/h4-10,12,16,21-22H,11H2,1-3H3/t16-/m0/s1
InChIKeyKSHVXPOCUJXFRX-INIZCTEOSA-N
MW362.38 g/mol
LogP2.15
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate (PubChem CID 54010967) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
PubChem CID54010967
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate
SMILESCC(C)[C@@H](C(=O)On1c(O)ccc1O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O6/c1-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19(3)18(24)25-11-13-7-5-4-6-8-13/h4-10,12,16,21-22H,11H2,1-3H3/t16-/m0/s1
InChIKeyKSHVXPOCUJXFRX-INIZCTEOSA-N
XLogP2.15
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(4-aminophenyl)methyl N-methyl-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 144988687
benzyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 67311271
benzyl N,N-dimethylcarbamate
CID 12963450
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate (CID 54010967) is (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate is CC(C)[C@@H](C(=O)On1c(O)ccc1O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
The InChIKey is KSHVXPOCUJXFRX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-12(2)16(17(23)26-20-14(21)9-10-15(20)22)19(3)18(24)25-11-13-7-5-4-6-8-13/h4-10,12,16,21-22H,11H2,1-3H3/t16-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate has a molecular weight of 362.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoate is sourced from PubChem (CID 54010967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).