ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate

C28H37N3O8 — CID 15513883

IUPACethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O8/c1-4-38-27(36)23(14-18(2)3)30-25(34)22(15-19-10-12-21(33)13-11-19)29-26(35)24(16-32)31-28(37)39-17-20-8-6-5-7-9-20/h5-13,18,22-24,32-33H,4,14-17H2,1-3H3,(H,29,35)(H,30,34)(H,31,37)/t22-,23+,24-/m0/s1
InChIKeyALUBIBLIDWBMNI-VXNXHJTFSA-N
MW543.62 g/mol
LogP1.80
Rot. Bonds14

About ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate

ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate (PubChem CID 15513883) has the molecular formula C28H37N3O8 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
PubChem CID15513883
Molecular FormulaC28H37N3O8
Molecular Weight543.62 g/mol
Exact Mass543.26
IUPAC Nameethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O8/c1-4-38-27(36)23(14-18(2)3)30-25(34)22(15-19-10-12-21(33)13-11-19)29-26(35)24(16-32)31-28(37)39-17-20-8-6-5-7-9-20/h5-13,18,22-24,32-33H,4,14-17H2,1-3H3,(H,29,35)(H,30,34)(H,31,37)/t22-,23+,24-/m0/s1
InChIKeyALUBIBLIDWBMNI-VXNXHJTFSA-N
XLogP1.80
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 44725010
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 131713861
benzyl N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 141457832
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585
ethyl 3-phenyl-2-[2-(phenylmethoxycarbonylamino)butanoylamino]propanoate;propane
CID 143293600
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate (CID 15513883) is ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate?
The InChIKey is ALUBIBLIDWBMNI-VXNXHJTFSA-N. The full InChI is InChI=1S/C28H37N3O8/c1-4-38-27(36)23(14-18(2)3)30-25(34)22(15-19-10-12-21(33)13-11-19)29-26(35)24(16-32)31-28(37)39-17-20-8-6-5-7-9-20/h5-13,18,22-24,32-33H,4,14-17H2,1-3H3,(H,29,35)(H,30,34)(H,31,37)/t22-,23+,24-/m0/s1.
What are the key properties of ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate?
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate has a molecular weight of 543.62 g/mol, XLogP of 1.80, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 15513883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).