(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

C23H33N3O6 — CID 92507202

IUPAC(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C23H33N3O6/c1-15(21(29)30)24-19(27)17-10-12-26(13-11-17)20(28)18(14-16-8-6-5-7-9-16)25-22(31)32-23(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,24,27)(H,25,31)(H,29,30)/t15-,18+/m1/s1
InChIKeyITTCLBHTTYJURL-QAPCUYQASA-N
MW447.53 g/mol
LogP1.95
Rot. Bonds7

About (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid

(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 92507202) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID92507202
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C23H33N3O6/c1-15(21(29)30)24-19(27)17-10-12-26(13-11-17)20(28)18(14-16-8-6-5-7-9-16)25-22(31)32-23(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,24,27)(H,25,31)(H,29,30)/t15-,18+/m1/s1
InChIKeyITTCLBHTTYJURL-QAPCUYQASA-N
XLogP1.95
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
tert-butyl N-[1-oxo-3-phenyl-1-[4-(pyridin-2-ylcarbamoyl)piperidin-1-yl]propan-2-yl]carbamate
CID 55970167
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
3-(1H-indol-3-yl)-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3726743
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
2-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 3580219
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 92507202) is (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ITTCLBHTTYJURL-QAPCUYQASA-N. The full InChI is InChI=1S/C23H33N3O6/c1-15(21(29)30)24-19(27)17-10-12-26(13-11-17)20(28)18(14-16-8-6-5-7-9-16)25-22(31)32-23(2,3)4/h5-9,15,17-18H,10-14H2,1-4H3,(H,24,27)(H,25,31)(H,29,30)/t15-,18+/m1/s1.
What are the key properties of (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid?
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 447.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 92507202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).