(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid

C21H31N3O6 — CID 10251617

IUPAC(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
SMILESCOC(=O)CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-13(2)12-17(20(27)23-15-8-6-5-7-9-15)24-19(26)16(10-11-18(25)30-4)22-14(3)21(28)29/h5-9,13-14,16-17,22H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t14-,16+,17+/m1/s1
InChIKeyVNSITWSJUHKBAE-PVAVHDDUSA-N
MW421.49 g/mol
LogP1.54
Rot. Bonds12

About (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid

(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid (PubChem CID 10251617) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
PubChem CID10251617
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid
SMILESCOC(=O)CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-13(2)12-17(20(27)23-15-8-6-5-7-9-15)24-19(26)16(10-11-18(25)30-4)22-14(3)21(28)29/h5-9,13-14,16-17,22H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t14-,16+,17+/m1/s1
InChIKeyVNSITWSJUHKBAE-PVAVHDDUSA-N
XLogP1.54
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10366251
2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]propanoic acid
CID 10249027
(4S)-5-anilino-4-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 10411698
(2R)-2-[[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(pyridin-4-ylamino)pentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10048889
4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-1-oxo-6-phenylhexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
CID 10436564
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
2-[(2-amino-2-methylpropanoyl)amino]-4-methyl-N-phenylpentanamide
CID 67891223
(2S)-2-(carbamoylamino)-4-methyl-N-(4-phenoxyphenyl)pentanamide
CID 7824756
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid (CID 10251617) is (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid is COC(=O)CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid?
The InChIKey is VNSITWSJUHKBAE-PVAVHDDUSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(2)12-17(20(27)23-15-8-6-5-7-9-15)24-19(26)16(10-11-18(25)30-4)22-14(3)21(28)29/h5-9,13-14,16-17,22H,10-12H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t14-,16+,17+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid?
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid has a molecular weight of 421.49 g/mol, XLogP of 1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-5-methoxy-1,5-dioxopentan-2-yl]amino]propanoic acid is sourced from PubChem (CID 10251617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).