ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate

C26H26N2O4 — CID 15547633

IUPACethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-2-32-26(31)23(28-24(29)21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)25(30)27-18-19-12-6-3-7-13-19/h3-17,22-23H,2,18H2,1H3,(H,27,30)(H,28,29)/t22-,23-/m1/s1
InChIKeyHDUFODGKSBKOGY-DHIUTWEWSA-N
MW430.50 g/mol
LogP3.45
Rot. Bonds9

About ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate

ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate (PubChem CID 15547633) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate
PubChem CID15547633
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nameethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C26H26N2O4/c1-2-32-26(31)23(28-24(29)21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)25(30)27-18-19-12-6-3-7-13-19/h3-17,22-23H,2,18H2,1H3,(H,27,30)(H,28,29)/t22-,23-/m1/s1
InChIKeyHDUFODGKSBKOGY-DHIUTWEWSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Npc171139
CID 9832120
Asperphenamate
CID 173952
Aurantiamide Acetate
CID 10026486
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-acetamidoacetate
CID 168281480
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-(methoxycarbonylamino)acetate
CID 168284968
12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl 2-(dimethylamino)acetate
CID 168292422
N-benzoyl-phenylalanine methyl ester
CID 569674
(S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonanoylamino]-3-phenyl-propionic acid ethyl ester
CID 10391460
N-benzoylphenylalanylphenylalanine
CID 2897893
methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
CID 11157305

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate (CID 15547633) is ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate is CCOC(=O)[C@H](NC(=O)c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate?
The InChIKey is HDUFODGKSBKOGY-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-2-32-26(31)23(28-24(29)21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)25(30)27-18-19-12-6-3-7-13-19/h3-17,22-23H,2,18H2,1H3,(H,27,30)(H,28,29)/t22-,23-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate?
ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate has a molecular weight of 430.50 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-benzamido-4-(benzylamino)-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 15547633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).