(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

C21H26N4O4 — CID 45483974

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-14(24-21(29)18(22)12-15-8-10-17(26)11-9-15)20(28)23-13-19(27)25(2)16-6-4-3-5-7-16/h3-11,14,18,26H,12-13,22H2,1-2H3,(H,23,28)(H,24,29)/t14-,18+/m1/s1
InChIKeyOPRBFENCQHCQFV-KDOFPFPSSA-N
MW398.46 g/mol
LogP0.55
Rot. Bonds8

About (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide

(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (PubChem CID 45483974) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
PubChem CID45483974
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide
SMILESC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H26N4O4/c1-14(24-21(29)18(22)12-15-8-10-17(26)11-9-15)20(28)23-13-19(27)25(2)16-6-4-3-5-7-16/h3-11,14,18,26H,12-13,22H2,1-2H3,(H,23,28)(H,24,29)/t14-,18+/m1/s1
InChIKeyOPRBFENCQHCQFV-KDOFPFPSSA-N
XLogP0.55
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide (CID 45483974) is (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
The InChIKey is OPRBFENCQHCQFV-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14(24-21(29)18(22)12-15-8-10-17(26)11-9-15)20(28)23-13-19(27)25(2)16-6-4-3-5-7-16/h3-11,14,18,26H,12-13,22H2,1-2H3,(H,23,28)(H,24,29)/t14-,18+/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide?
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide has a molecular weight of 398.46 g/mol, XLogP of 0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(N-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 45483974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).