methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C23H33N3O6 — CID 155736248

IUPACmethyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H33N3O6/c1-15(2)12-18(26-23(30)32-14-16-8-5-4-6-9-16)21(28)25-19(22(29)31-3)13-17-10-7-11-24-20(17)27/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/t17-,18-,19-/m0/s1
InChIKeyXMYBJJLGCTZORM-FHWLQOOXSA-N
MW447.53 g/mol
LogP1.90
Rot. Bonds10

About methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 155736248) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID155736248
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Namemethyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H33N3O6/c1-15(2)12-18(26-23(30)32-14-16-8-5-4-6-9-16)21(28)25-19(22(29)31-3)13-17-10-7-11-24-20(17)27/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/t17-,18-,19-/m0/s1
InChIKeyXMYBJJLGCTZORM-FHWLQOOXSA-N
XLogP1.90
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-[(3S)-2-oxoazepan-3-yl]butanoate
CID 167142558
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481035
methyl (2S)-2-[[3-(4,4-difluorocyclohexyl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 167481254
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162680100
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
2-[[2-[[3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoic acid
CID 146421438

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 155736248) is methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is XMYBJJLGCTZORM-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-15(2)12-18(26-23(30)32-14-16-8-5-4-6-9-16)21(28)25-19(22(29)31-3)13-17-10-7-11-24-20(17)27/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)/t17-,18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 447.53 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 155736248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).