tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C26H36N2O4 — CID 57152503

IUPACtert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18(2)15-22(27)24(29)28-23(25(30)32-26(3,4)5)16-19-11-13-21(14-12-19)31-17-20-9-7-6-8-10-20/h6-14,18,22-23H,15-17,27H2,1-5H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyMNPDTNBGPJQZAX-XZOQPEGZSA-N
MW440.58 g/mol
LogP4.01
Rot. Bonds10

About tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 57152503) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID57152503
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nametert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCC(C)C[C@H](N)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O4/c1-18(2)15-22(27)24(29)28-23(25(30)32-26(3,4)5)16-19-11-13-21(14-12-19)31-17-20-9-7-6-8-10-20/h6-14,18,22-23H,15-17,27H2,1-5H3,(H,28,29)/t22-,23+/m0/s1
InChIKeyMNPDTNBGPJQZAX-XZOQPEGZSA-N
XLogP4.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl (2S)-2-[[(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167313
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10167723
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
tert-butyl 2-[[4-methyl-2-(quinoxaline-2-carbonylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 57152503) is tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is MNPDTNBGPJQZAX-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-18(2)15-22(27)24(29)28-23(25(30)32-26(3,4)5)16-19-11-13-21(14-12-19)31-17-20-9-7-6-8-10-20/h6-14,18,22-23H,15-17,27H2,1-5H3,(H,28,29)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 440.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 57152503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).