dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate

C21H30N2O7 — CID 25185407

IUPACdimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(27)23-16(13-14-9-7-6-8-10-14)18(25)22-15(19(26)29-5)11-12-17(24)28-4/h6-10,15-16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t15-,16-/m0/s1
InChIKeyAGUQSBSTOQTAKG-HOTGVXAUSA-N
MW422.48 g/mol
LogP1.73
Rot. Bonds9

About dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate

dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate (PubChem CID 25185407) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
PubChem CID25185407
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Namedimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(27)23-16(13-14-9-7-6-8-10-14)18(25)22-15(19(26)29-5)11-12-17(24)28-4/h6-10,15-16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t15-,16-/m0/s1
InChIKeyAGUQSBSTOQTAKG-HOTGVXAUSA-N
XLogP1.73
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Aspartame
CID 134601
Neotame
CID 9810996
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
L-phenylalanyl-L-glutamic acid
CID 151134
Aspartame zwitterion
CID 6992066
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
peptide 30 [PMID: 27019010]
CID 11750118
cyclo[L-alanyl-D-alloisoleucyl-(3S,4S)-3-hydroxy-4-methyloctanoyl-L-phenylalanyl]
CID 9848317
Beauveriolide I
CID 9913349
Phe-Gln
CID 11779156
Methyl 2-(2-amino-3-phenylpropanamido)-4-methylpentanoate hydrochloride
CID 11958761
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate (CID 25185407) is dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate?
The InChIKey is AGUQSBSTOQTAKG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-21(2,3)30-20(27)23-16(13-14-9-7-6-8-10-14)18(25)22-15(19(26)29-5)11-12-17(24)28-4/h6-10,15-16H,11-13H2,1-5H3,(H,22,25)(H,23,27)/t15-,16-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate?
dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate has a molecular weight of 422.48 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate is sourced from PubChem (CID 25185407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).