tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate

C22H34N2O4 — CID 158441140

IUPACtert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)NCC(=O)[C@@H](C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-15(2)12-18(20(26)28-22(4,5)6)24-21(27)23-14-19(25)16(3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14H2,1-6H3,(H2,23,24,27)/t16-,18-/m0/s1
InChIKeyHCVCPWFELAKQOS-WMZOPIPTSA-N
MW390.52 g/mol
LogP3.49
Rot. Bonds9

About tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate

tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate (PubChem CID 158441140) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
PubChem CID158441140
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nametert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate
SMILESCC(C)C[C@H](NC(=O)NCC(=O)[C@@H](C)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O4/c1-15(2)12-18(20(26)28-22(4,5)6)24-21(27)23-14-19(25)16(3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14H2,1-6H3,(H2,23,24,27)/t16-,18-/m0/s1
InChIKeyHCVCPWFELAKQOS-WMZOPIPTSA-N
XLogP3.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate with MolForge

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Related Compounds

tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
tert-butyl 2-[[2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058969
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl 2-[[4-methyl-2-(propan-2-ylcarbamoylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 70058845
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate (CID 158441140) is tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate is CC(C)C[C@H](NC(=O)NCC(=O)[C@@H](C)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate?
The InChIKey is HCVCPWFELAKQOS-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-15(2)12-18(20(26)28-22(4,5)6)24-21(27)23-14-19(25)16(3)13-17-10-8-7-9-11-17/h7-11,15-16,18H,12-14H2,1-6H3,(H2,23,24,27)/t16-,18-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate?
tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate has a molecular weight of 390.52 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[[(3S)-3-methyl-2-oxo-4-phenylbutyl]carbamoylamino]pentanoate is sourced from PubChem (CID 158441140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).