dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate

C19H29N5O9 — CID 57343422

IUPACdimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate
SMILESC=C(C)[C@@H](C)[C@H](NC(=O)[C@@](C)(O)[C@H](N=[N+]=[N-])C(=O)OC)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C19H29N5O9/c1-9(2)10(3)13(15(26)21-11(16(27)32-6)8-12(25)31-5)22-18(29)19(4,30)14(23-24-20)17(28)33-7/h10-11,13-14,30H,1,8H2,2-7H3,(H,21,26)(H,22,29)/t10-,11+,13+,14-,19+/m1/s1
InChIKeyXLKPRQGBKMFMHR-AODBPKJPSA-N
MW471.47 g/mol
LogP-0.49
Rot. Bonds12

About dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate

dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate (PubChem CID 57343422) has the molecular formula C19H29N5O9 and a molecular weight of 471.47 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate
PubChem CID57343422
Molecular FormulaC19H29N5O9
Molecular Weight471.47 g/mol
Exact Mass471.20
IUPAC Namedimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate
SMILESC=C(C)[C@@H](C)[C@H](NC(=O)[C@@](C)(O)[C@H](N=[N+]=[N-])C(=O)OC)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C19H29N5O9/c1-9(2)10(3)13(15(26)21-11(16(27)32-6)8-12(25)31-5)22-18(29)19(4,30)14(23-24-20)17(28)33-7/h10-11,13-14,30H,1,8H2,2-7H3,(H,21,26)(H,22,29)/t10-,11+,13+,14-,19+/m1/s1
InChIKeyXLKPRQGBKMFMHR-AODBPKJPSA-N
XLogP-0.49
TPSA206.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate with MolForge

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Related Compounds

(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoic acid
CID 57343420
dimethyl (2S)-2-azidobutanedioate
CID 165151832
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl (3S)-3-azidopentanoate
CID 58903764
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
CID 10490460
methyl (3S)-4-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-methyl-4-oxobutanoate
CID 97019409
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
methyl (2S,3R)-3-ethyl-2,4-dimethylpent-4-enoate
CID 10844880
(2S)-2-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307482
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate (CID 57343422) is dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate is C=C(C)[C@@H](C)[C@H](NC(=O)[C@@](C)(O)[C@H](N=[N+]=[N-])C(=O)OC)C(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate?
The InChIKey is XLKPRQGBKMFMHR-AODBPKJPSA-N. The full InChI is InChI=1S/C19H29N5O9/c1-9(2)10(3)13(15(26)21-11(16(27)32-6)8-12(25)31-5)22-18(29)19(4,30)14(23-24-20)17(28)33-7/h10-11,13-14,30H,1,8H2,2-7H3,(H,21,26)(H,22,29)/t10-,11+,13+,14-,19+/m1/s1.
What are the key properties of dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate?
dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate has a molecular weight of 471.47 g/mol, XLogP of -0.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2S,3R)-2-[[(2S,3S)-3-azido-2-hydroxy-4-methoxy-2-methyl-4-oxobutanoyl]amino]-3,4-dimethylpent-4-enoyl]amino]butanedioate is sourced from PubChem (CID 57343422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).