(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid

C27H41N3O8S — CID 155145205

IUPAC(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)NCCC(N)[C@@H](CSC(=O)CCCNC(=O)OCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C27H41N3O8S/c1-26(2)17-37-27(3,4)38-22(26)23(32)29-14-12-20(28)19(24(33)34)16-39-21(31)11-8-13-30-25(35)36-15-18-9-6-5-7-10-18/h5-7,9-10,19-20,22H,8,11-17,28H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)/t19-,20?,22+/m1/s1
InChIKeyYKTTZWFSAITZHT-OBIJOXKXSA-N
MW567.71 g/mol
LogP2.66
Rot. Bonds14

About (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid

(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid (PubChem CID 155145205) has the molecular formula C27H41N3O8S and a molecular weight of 567.71 g/mol. Its IUPAC name is (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
PubChem CID155145205
Molecular FormulaC27H41N3O8S
Molecular Weight567.71 g/mol
Exact Mass567.26
IUPAC Name(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)NCCC(N)[C@@H](CSC(=O)CCCNC(=O)OCc2ccccc2)C(=O)O)O1
InChIInChI=1S/C27H41N3O8S/c1-26(2)17-37-27(3,4)38-22(26)23(32)29-14-12-20(28)19(24(33)34)16-39-21(31)11-8-13-30-25(35)36-15-18-9-6-5-7-10-18/h5-7,9-10,19-20,22H,8,11-17,28H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)/t19-,20?,22+/m1/s1
InChIKeyYKTTZWFSAITZHT-OBIJOXKXSA-N
XLogP2.66
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

(2R)-2-(4-acetyloxybutanoylsulfanylmethyl)-3-amino-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145327
benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 118353369
benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
CID 163870297
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
CID 18938517
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid (CID 155145205) is (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid is CC1(C)OCC(C)(C)[C@H](C(=O)NCCC(N)[C@@H](CSC(=O)CCCNC(=O)OCc2ccccc2)C(=O)O)O1.
What is the InChIKey of (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
The InChIKey is YKTTZWFSAITZHT-OBIJOXKXSA-N. The full InChI is InChI=1S/C27H41N3O8S/c1-26(2)17-37-27(3,4)38-22(26)23(32)29-14-12-20(28)19(24(33)34)16-39-21(31)11-8-13-30-25(35)36-15-18-9-6-5-7-10-18/h5-7,9-10,19-20,22H,8,11-17,28H2,1-4H3,(H,29,32)(H,30,35)(H,33,34)/t19-,20?,22+/m1/s1.
What are the key properties of (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid?
(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid has a molecular weight of 567.71 g/mol, XLogP of 2.66, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155145205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).